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

• ChemBase编号: 368263
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(c(cn1)C(NC(=O)CCC(=O)OC)C)C)N1CCCCCCC1
• Canonical SMILES: COC(=O)CCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-14(21-17(24)9-10-18(25)26-3)16-13-20-19(22-15(16)2)23-11-7-5-4-6-8-12-23/h13-14H,4-12H2,1-3H3,(H,21,24)
• InChIKey: UMRUSDBIUGGZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.030685
• LogD (pH = 7.4): 2.0392752
• Log P: 2.0393858
• 摩尔折射率: 101.0308 cm^3
• 极化性: 38.488964 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 2.92
• LOG S: -4.85
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6