N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 448163
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c2c(CNCC2)ccc1
• Canonical SMILES: CNc1nc(nc2c1CCC2)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H20N4/c1-18-16-14-6-3-7-15(14)20-17(21-16)13-5-2-4-11-10-19-9-8-12(11)13/h2,4-5,19H,3,6-10H2,1H3,(H,18,20,21)
• InChIKey: YTZWQFWRKUYLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5076832
• LogD (pH = 7.4): 1.0954043
• Log P: 3.016033
• 摩尔折射率: 97.6557 cm^3
• 极化性: 32.688538 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -1.95
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2