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

• ChemBase编号: 662275
• 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)NCC(C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1cccc2c1cccn2)C)C(C)C)C
• InChI: InChI=1S/C25H30N4O3/c1-16(2)12-27-24(31)20-14-29(17(3)4)15-21(23(20)30)25(32)28(5)13-18-8-6-10-22-19(18)9-7-11-26-22/h6-11,14-17H,12-13H2,1-5H3,(H,27,31)
• InChIKey: NMALFPIOOAJQEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7701585
• LogD (pH = 7.4): 2.78801
• Log P: 2.7882426
• 摩尔折射率: 124.8397 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.45
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5