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

• ChemBase编号: 380791
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: n1c(nc(cc1C(=O)NCCNc1cnccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C13H16N6O/c1-9-7-11(19-13(14)18-9)12(20)17-6-5-16-10-3-2-4-15-8-10/h2-4,7-8,16H,5-6H2,1H3,(H,17,20)(H2,14,18,19)
• InChIKey: VJYYTZMAAPJPSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152982
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7296151
• LogD (pH = 7.4): -0.45743668
• Log P: -0.45204106
• 摩尔折射率: 77.6892 cm^3
• 极化性: 27.832796 Å^3
• 极化表面积: 105.82 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: 3
• Log P: -0.57
• LOG S: -2.01
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5