2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 658470
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1c(c(NCc2ncccc2)ccc1)C)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2C)NCc2ccccn2)[nH]c(=O)c1
• InChI: InChI=1S/C20H21N5O2/c1-13-10-19(26)25-18(24-13)12-23-20(27)16-7-5-8-17(14(16)2)22-11-15-6-3-4-9-21-15/h3-10,22H,11-12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: WTYBTIVMIHKGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.111371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0004264
• LogD (pH = 7.4): 1.0087501
• Log P: 1.016352
• 摩尔折射率: 105.8113 cm^3
• 极化性: 38.62079 Å^3
• 极化表面积: 95.48 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: 3
• Log P: -0.15
• LOG S: -1.73
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6