N5-tert-butyl-N3-methyl-4-oxo-1-(propan-2-yl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 339806
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H30N4O3/c1-16(2)29-14-19(23(31)27-25(3,4)5)22(30)20(15-29)24(32)28(6)13-17-9-7-11-21-18(17)10-8-12-26-21/h7-12,14-16H,13H2,1-6H3,(H,27,31)
• InChIKey: MBNKIHIDTOVLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-tert-butyl-N3-methyl-4-oxo-1-(propan-2-yl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-tert-butyl-1-isopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-(tert-butyl)-1-isopropyl-N-methyl-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.239248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5798151
• LogD (pH = 7.4): 2.5976663
• Log P: 2.5978992
• 摩尔折射率: 124.9011 cm^3
• 极化性: 48.819637 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5