methyl 3-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}carbamoyl)propanoate

• ChemBase编号: 775234
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(ncc(c1C)C(NC(=O)CCC(=O)OC)C)c1ccncc1
• Canonical SMILES: COC(=O)CCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C17H20N4O3/c1-11(20-15(22)4-5-16(23)24-3)14-10-19-17(21-12(14)2)13-6-8-18-9-7-13/h6-11H,4-5H2,1-3H3,(H,20,22)
• InChIKey: FATCBIFGJKKPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}carbamoyl)propanoate
• 别名: methyl 4-({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.95627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.663382
• LogD (pH = 7.4): 0.66607416
• Log P: 0.6661086
• 摩尔折射率: 98.5664 cm^3
• 极化性: 34.554974 Å^3
• 极化表面积: 94.07 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.64
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 6