N-methyl-3-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)benzamide

• ChemBase编号: 444787
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nc(cc(n1)C)NCc1cc(C(=O)NC)ccc1)c1cnccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-13-9-17(24-18(23-13)16-7-4-8-21-12-16)22-11-14-5-3-6-15(10-14)19(25)20-2/h3-10,12H,11H2,1-2H3,(H,20,25)(H,22,23,24)
• InChIKey: YPEGFNJHXKSBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)benzamide
• IUPAC传统名: N-methyl-3-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)benzamide
• 别名: N-methyl-3-{[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.8063965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7696246
• LogD (pH = 7.4): 2.274689
• Log P: 2.2871113
• 摩尔折射率: 109.663 cm^3
• 极化性: 36.923683 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: 1.9
• LOG S: -3.25
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5