2-amino-N-[(2-ethoxypyridin-3-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 633115
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H19N5O2/c1-2-26-18-14(9-6-10-21-18)11-22-17(25)15-12-23-19(20)24-16(15)13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,22,25)(H2,20,23,24)
• InChIKey: BABPNXPIYRXABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2-ethoxypyridin-3-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(2-ethoxypyridin-3-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(2-ethoxypyridin-3-yl)methyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.394695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.305516
• LogD (pH = 7.4): 2.307359
• Log P: 2.3073826
• 摩尔折射率: 100.089 cm^3
• 极化性: 38.36222 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6