N-cyclopropyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 741565
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NC1CC1
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-15-20(26)21(22(27)23-18-10-11-18)19(25(16)14-13-24(2)3)12-9-17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3,(H,23,27)
• InChIKey: BJDISIYLDUBENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.498677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16494675
• LogD (pH = 7.4): 1.9310555
• Log P: 2.6500256
• 摩尔折射率: 111.7928 cm^3
• 极化性: 41.723442 Å^3
• 极化表面积: 52.65 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: 1.45
• LOG S: -3.46
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7