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

• ChemBase编号: 652161
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(ncc(c1C)C(NC(=O)CCCC(=O)OC)C)c1ccncc1
• Canonical SMILES: COC(=O)CCCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C18H22N4O3/c1-12(21-16(23)5-4-6-17(24)25-3)15-11-20-18(22-13(15)2)14-7-9-19-10-8-14/h7-12H,4-6H2,1-3H3,(H,21,23)
• InChIKey: GMGMMRPXERYPRH-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}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}carbamoyl)butanoate
• 别名: methyl 5-({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.027497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0836214
• LogD (pH = 7.4): 1.0863134
• Log P: 1.0863478
• 摩尔折射率: 103.1674 cm^3
• 极化性: 36.39272 Å^3
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.03
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 7