4-cyclopentyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 834197
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1(c2c(CNc3nc(C4CCCC4)ccn3)cccn2)ncnc1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H19N7/c1-2-5-13(4-1)15-7-9-20-17(23-15)21-10-14-6-3-8-19-16(14)24-12-18-11-22-24/h3,6-9,11-13H,1-2,4-5,10H2,(H,20,21,23)
• InChIKey: ROYZAGKLVYDZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.614083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4892821
• LogD (pH = 7.4): 2.5019958
• Log P: 2.5021603
• 摩尔折射率: 94.3598 cm^3
• 极化性: 34.14524 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.88
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5