2-ethyl-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 442145
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C21H29N3O3S/c1-3-18-20(21(26)22-7-5-8-23-9-11-27-12-10-23)19(25)14-16(2)24(18)15-17-6-4-13-28-17/h4,6,13-14H,3,5,7-12,15H2,1-2H3,(H,22,26)
• InChIKey: SVASMAYOMXCLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-N-[3-(4-morpholinyl)propyl]-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.327312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1889914
• LogD (pH = 7.4): 2.048809
• Log P: 2.0849023
• 摩尔折射率: 115.328 cm^3
• 极化性: 42.994022 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7