2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 447959
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C20H27N5O/c1-14-18(11-21-20(22-14)23(2)3)19(26)25(5)13-17-10-15-8-6-7-9-16(15)12-24(17)4/h6-9,11,17H,10,12-13H2,1-5H3
• InChIKey: GJAVXBZZBYQUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05862373
• LogD (pH = 7.4): 1.719811
• Log P: 2.1087012
• 摩尔折射率: 106.1717 cm^3
• 极化性: 39.39619 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.18
• LOG S: -3.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4