N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 745694
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(ncc(cn1)CNCCNC(=O)c1cnccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c1-15-4-2-5-17(10-15)19-24-12-16(13-25-19)11-22-8-9-23-20(26)18-6-3-7-21-14-18/h2-7,10,12-14,22H,8-9,11H2,1H3,(H,23,26)
• InChIKey: SVOGJICIWBCFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.830064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64423186
• LogD (pH = 7.4): 1.1136382
• Log P: 1.9961143
• 摩尔折射率: 112.3298 cm^3
• 极化性: 39.16222 Å^3
• 极化表面积: 79.8 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7