N-(1-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 720092
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C20H27N7O/c1-21-18-15-3-2-4-16(15)23-20(25-18)26-11-8-14(9-12-26)27-17(7-10-22-27)24-19(28)13-5-6-13/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,24,28)(H,21,23,25)
• InChIKey: KYNRYASGLYHHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5671191
• LogD (pH = 7.4): 1.8851818
• Log P: 2.1299427
• 摩尔折射率: 122.0015 cm^3
• 极化性: 39.96081 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.89
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5