4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
Thuốc Gốc
Small Molecule
CTHH: C18H20N6OS
PTK: 368.456
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
368.456
Monoisotopic mass
368.141929982
InChI
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+
InChI Key
InChIKey=RPSZSAKYXPWBRR-RELWKKBWSA-N
IUPAC Name
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine
Traditional IUPAC Name
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILES
CC1=C(SC(N)=N1)C1=N\C(=N\C2=CC=C(C=C2)N2CCOCC2)N=CC1
Độ hòa tan
5.40e-02 g/l
logP
2.02
logS
-3.8
pKa (strongest acidic)
16.28
pKa (Strongest Basic)
4.31
PSA
88.46 Å2
Refractivity
105.34 m3·mol-1
Polarizability
40.22 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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