N-[(3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 517701
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1)C
• InChI: InChI=1S/C17H23N7O3/c1-10(2)27-15-7-14(22-17(18)23-15)24-6-3-11(13(25)9-24)21-16(26)12-8-19-4-5-20-12/h4-5,7-8,10-11,13,25H,3,6,9H2,1-2H3,(H,21,26)(H2,18,22,23)/t11-,13-/m1/s1
• InChIKey: AILCPUKKENRDRT-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500248
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.3017025
• LogD (pH = 7.4): -0.14472222
• Log P: -0.043324217
• 摩尔折射率: 99.9623 cm^3
• 极化性: 36.86336 Å^3
• 极化表面积: 139.38 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: 7
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.42
• 极化表面积: 139.38 Å^2
• 可自由旋转的化学键: 5