1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 352802
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(c3c(n2)CCC3)NC)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H22N6O2/c1-18-14-12-4-2-5-13(12)20-16(21-14)22-10-6-17(7-11-22,15(24)25)23-9-3-8-19-23/h3,8-9H,2,4-7,10-11H2,1H3,(H,24,25)(H,18,20,21)
• InChIKey: VZTQLIQKDLQNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.282573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4381176
• LogD (pH = 7.4): -0.76997733
• Log P: -0.43042347
• 摩尔折射率: 106.6104 cm^3
• 极化性: 34.589443 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.05
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4