2,6-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 784436
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(C(=O)NCCNc2cnccc2)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C14H17N5O/c1-10-8-13(19-11(2)18-10)14(20)17-7-6-16-12-4-3-5-15-9-12/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,20)
• InChIKey: DBNXCMNPFFALNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(3-pyridinylamino)ethyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.098154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.005957642
• LogD (pH = 7.4): 0.26797447
• Log P: 0.2733963
• 摩尔折射率: 77.6672 cm^3
• 极化性: 28.440464 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: 1.83
• LOG S: -3.89
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5