5-phenyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 659773
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: N1(c2c(nc(nc2)NCc2c(n3ncnc3)nccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C20H18N8/c1-2-6-16(7-3-1)27-10-8-17-18(27)12-24-20(26-17)23-11-15-5-4-9-22-19(15)28-14-21-13-25-28/h1-7,9,12-14H,8,10-11H2,(H,23,24,26)
• InChIKey: WLLWAGGZCHKYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: 5-phenyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: 5-phenyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.119686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.425006
• LogD (pH = 7.4): 2.435041
• Log P: 2.4351704
• 摩尔折射率: 109.2818 cm^3
• 极化性: 39.347862 Å^3
• 极化表面积: 84.65 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: 3.04
• LOG S: -4.5
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5