1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
Thuốc Gốc
Small Molecule
CTHH: C21H25N5O3
PTK: 395.4549
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
395.4549
Monoisotopic mass
395.195739691
InChI
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)
InChI Key
InChIKey=XFOWZKUTPKXWIE-UHFFFAOYSA-N
IUPAC Name
N-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamide
Traditional IUPAC Name
N-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-7H-purin-8-yl]methyl}phenyl)acetamide
SMILES
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC=C)C1=O
Độ hòa tan
1.60e-01 g/l
logP
2.48
logS
-3.4
pKa (strongest acidic)
7.86
pKa (Strongest Basic)
-0.69
PSA
98.4 Å2
Refractivity
112 m3·mol-1
Polarizability
42.91 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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