N-[(3R,4R)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 527315
• 分子式: C15H17N9O2
• 平均质量: 355.35458
• 单一同位素质量: 355.15052083
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H17N9O2/c16-15-22-12-11(19-7-20-12)13(23-15)24-4-1-8(10(25)6-24)21-14(26)9-5-17-2-3-18-9/h2-3,5,7-8,10,25H,1,4,6H2,(H,21,26)(H3,16,19,20,22,23)/t8-,10-/m1/s1
• InChIKey: WWOSMEDWSMIPNC-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.704355
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.6000972
• LogD (pH = 7.4): -1.6017148
• Log P: -1.5997732
• 摩尔折射率: 92.8813 cm^3
• 极化性: 34.32867 Å^3
• 极化表面积: 158.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -0.88
• LOG S: -2.35
• 极化表面积: 158.83 Å^2
• 可自由旋转的化学键: 3