N3-(cyclopropylmethyl)-N5-ethyl-1-(2-methylpropyl)-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 641787
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCC)CC1CC1
• InChI: InChI=1S/C20H31N3O3/c1-5-9-23(11-15-7-8-15)20(26)17-13-22(10-14(3)4)12-16(18(17)24)19(25)21-6-2/h12-15H,5-11H2,1-4H3,(H,21,25)
• InChIKey: LVXKEIUUDPJLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclopropylmethyl)-N5-ethyl-1-(2-methylpropyl)-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclopropylmethyl)-N5-ethyl-1-(2-methylpropyl)-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: N-(cyclopropylmethyl)-N'-ethyl-1-isobutyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.556622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.149446
• LogD (pH = 7.4): 2.1494474
• Log P: 2.1494474
• 摩尔折射率: 103.1016 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.17
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5