5-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 485073
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc(c2c3c(CNCC3)ccc2)cc(n1)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1cccc2c1CCNC2)N1CCCC1
• InChI: InChI=1S/C18H22N4/c1-13-11-17(21-18(20-13)22-9-2-3-10-22)16-6-4-5-14-12-19-8-7-15(14)16/h4-6,11,19H,2-3,7-10,12H2,1H3
• InChIKey: AFGPMPQTBVELQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18240254
• LogD (pH = 7.4): 1.0456488
• Log P: 3.005046
• 摩尔折射率: 90.5512 cm^3
• 极化性: 35.31554 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.06
• LOG S: -2.95
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2