N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 649077
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(CNC(=O)c2cnc(nc2)NC)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnc(nc1)NC)CC
• InChI: InChI=1S/C16H22N6O/c1-4-22(5-2)14-12(7-6-8-18-14)9-19-15(23)13-10-20-16(17-3)21-11-13/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,23)(H,17,20,21)
• InChIKey: KOGQMVAMUOHDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49662995
• LogD (pH = 7.4): 1.1738175
• Log P: 1.198534
• 摩尔折射率: 93.5322 cm^3
• 极化性: 33.40636 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.52
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7