2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 651803
• 分子式: C17H18ClN7
• 平均质量: 355.82472
• 单一同位素质量: 355.13122129
• SMILES: c1(nc(nc2c1CNC2)c1ccc(cc1)Cl)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1nc(NC(c2n[nH]c(n2)C)C)c2c(n1)CNC2
• InChI: InChI=1S/C17H18ClN7/c1-9(15-21-10(2)24-25-15)20-17-13-7-19-8-14(13)22-16(23-17)11-3-5-12(18)6-4-11/h3-6,9,19H,7-8H2,1-2H3,(H,20,22,23)(H,21,24,25)
• InChIKey: ZGROBXVNFIOXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045415
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.050576
• LogD (pH = 7.4): 2.7272468
• Log P: 2.984343
• 摩尔折射率: 110.6453 cm^3
• 极化性: 37.259926 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 0.6
• LOG S: -1.3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4