N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 724531
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2c(ncnc2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cncnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-15-18(12-21-14-24-15)20(26)23-11-17-9-6-10-22-19(17)25(2)13-16-7-4-3-5-8-16/h3-10,12,14H,11,13H2,1-2H3,(H,23,26)
• InChIKey: XYYPAPHOYVDXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5006369
• LogD (pH = 7.4): 2.165517
• Log P: 2.189197
• 摩尔折射率: 103.0993 cm^3
• 极化性: 38.086166 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6