2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 476765
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H25N5O/c1-12-17(13(2)23-19(20)22-12)9-18(25)21-10-16-8-14-6-4-5-7-15(14)11-24(16)3/h4-7,16H,8-11H2,1-3H3,(H,21,25)(H2,20,22,23)
• InChIKey: ZHBSICOVHGCXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.434725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2691519
• LogD (pH = 7.4): 0.5865041
• Log P: 1.0595908
• 摩尔折射率: 100.1897 cm^3
• 极化性: 37.688538 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 0.92
• LOG S: -2.46
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4