N-[(3R,4R)-3-hydroxy-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 377064
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C18H23N7O2/c1-19-16-11-3-2-4-12(11)23-18(24-16)25-8-5-13(15(26)10-25)22-17(27)14-9-20-6-7-21-14/h6-7,9,13,15,26H,2-5,8,10H2,1H3,(H,22,27)(H,19,23,24)/t13-,15-/m1/s1
• InChIKey: WADBIPMBACJTGJ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500317
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.6179194
• LogD (pH = 7.4): -0.3040099
• Log P: -0.070187874
• 摩尔折射率: 101.969 cm^3
• 极化性: 37.10938 Å^3
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 4