1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
Thuốc Gốc
Small Molecule
CTHH: C25H34N6
PTK: 418.5777
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
418.5777
Monoisotopic mass
418.284495118
InChI
InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
InChI Key
InChIKey=GCJSOJRPNOWSEH-UHFFFAOYSA-N
IUPAC Name
(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
Traditional IUPAC Name
(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
SMILES
CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1
Độ hòa tan
4.42e-02 g/l
logP
3.89
logS
-4
pKa (Strongest Basic)
8.15
PSA
63.21 Å2
Refractivity
127.9 m3·mol-1
Polarizability
49.29 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
2
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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