methyl 4-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 466637
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(ncc(c1C)C(NCc1ccc(C(=O)OC)cc1)C)c1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H22N4O2/c1-14(23-12-16-4-6-18(7-5-16)21(26)27-3)19-13-24-20(25-15(19)2)17-8-10-22-11-9-17/h4-11,13-14,23H,12H2,1-3H3
• InChIKey: AJCQTCJVFILJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39886028
• LogD (pH = 7.4): 2.150284
• Log P: 3.080853
• 摩尔折射率: 114.8727 cm^3
• 极化性: 40.74474 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.34
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6