2-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 541064
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1nc2c(c(n1)C)CCC2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H26N4O/c1-14-17-8-5-9-18(17)24-20(23-14)10-11-22-21(26)19-12-15-6-3-4-7-16(15)13-25(19)2/h3-4,6-7,19H,5,8-13H2,1-2H3,(H,22,26)
• InChIKey: BUUHZOYSNFVJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.249695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1087157
• LogD (pH = 7.4): 2.4714568
• Log P: 2.6159585
• 摩尔折射率: 102.995 cm^3
• 极化性: 39.428955 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4