2-(dimethylamino)-N,4-dimethyl-N-[1-(pyridin-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 748117
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1C)N(C)C)C)c1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-6-15(14-9-7-8-10-18-14)22(5)16(23)13-11-19-17(21(3)4)20-12(13)2/h7-11,15H,6H2,1-5H3
• InChIKey: ZNBYQWRLVVRFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(pyridin-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(pyridin-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-(1-pyridin-2-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9302388
• LogD (pH = 7.4): 1.945292
• Log P: 1.9454871
• 摩尔折射率: 91.5116 cm^3
• 极化性: 34.02168 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.42
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5