methyl 3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propanoate

• ChemBase编号: 325351
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(cnc(n1)NCCC(=O)OC)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)CCNc1ncc(c(n1)c1ccc(cc1)C)c1ccc(nc1)N
• InChI: InChI=1S/C20H21N5O2/c1-13-3-5-14(6-4-13)19-16(15-7-8-17(21)23-11-15)12-24-20(25-19)22-10-9-18(26)27-2/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23)(H,22,24,25)
• InChIKey: XGWZWZOKLOIMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propanoate
• IUPAC传统名: methyl 3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propanoate
• 别名: methyl 3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propanoate

理论计算性质

JChem

• Acid pKa: 17.654066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1065016
• LogD (pH = 7.4): 2.7796752
• Log P: 2.8037713
• 摩尔折射率: 106.2138 cm^3
• 极化性: 41.730247 Å^3
• 极化表面积: 103.02 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: 2.91
• LOG S: -4.34
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 7