2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 576689
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O2/c1-13-15(11-19-17(20-13)21(2)3)16(23)22(9-10-24-4)12-14-5-7-18-8-6-14/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: NBQLTLBVQKZOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6151874
• LogD (pH = 7.4): 0.7241214
• Log P: 0.7257531
• 摩尔折射率: 94.0594 cm^3
• 极化性: 34.728836 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.81
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7