2,4-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 762543
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C14H17N5O/c1-10-13(9-18-11(2)19-10)14(20)17-7-6-16-12-4-3-5-15-8-12/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,20)
• InChIKey: XWKCYJGWFOLOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.593692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39321774
• LogD (pH = 7.4): -0.1191407
• Log P: -0.11371678
• 摩尔折射率: 78.0392 cm^3
• 极化性: 28.436995 Å^3
• 极化表面积: 79.8 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: 2
• Log P: -1.0
• LOG S: -1.64
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5