(3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 850565
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1nc(N)nc2c1nc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C18H24N8O/c1-25(8-5-12-4-2-3-7-20-12)13-6-9-26(10-14(13)27)17-15-16(22-11-21-15)23-18(19)24-17/h2-4,7,11,13-14,27H,5-6,8-10H2,1H3,(H3,19,21,22,23,24)/t13-,14-/m1/s1
• InChIKey: YFNDLOGQHIBOJG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.764734
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7215853
• LogD (pH = 7.4): -1.0678389
• Log P: 0.10554158
• 摩尔折射率: 104.155 cm^3
• 极化性: 39.250088 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: 0.11
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5