N5-tert-butyl-N3-(cyclopropylmethyl)-4-oxo-1-(propan-2-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 584808
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)CC1CC1
• InChI: InChI=1S/C21H33N3O3/c1-7-10-23(11-15-8-9-15)20(27)17-13-24(14(2)3)12-16(18(17)25)19(26)22-21(4,5)6/h12-15H,7-11H2,1-6H3,(H,22,26)
• InChIKey: GBGUKJMSUYDXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-tert-butyl-N3-(cyclopropylmethyl)-4-oxo-1-(propan-2-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-tert-butyl-N3-(cyclopropylmethyl)-1-isopropyl-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: N'-(tert-butyl)-N-(cyclopropylmethyl)-1-isopropyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.380768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3756773
• LogD (pH = 7.4): 2.375679
• Log P: 2.375679
• 摩尔折射率: 107.5818 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.0
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5