2-(cyclopentylmethyl)-N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 837051
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C25H30N4O2S/c1-17-11-23(30)24(25(31)28(3)15-21-16-32-18(2)27-21)22(12-19-7-4-5-8-19)29(17)14-20-9-6-10-26-13-20/h6,9-11,13,16,19H,4-5,7-8,12,14-15H2,1-3H3
• InChIKey: GVUURJHZMSDSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.053834
• LogD (pH = 7.4): 3.0626094
• Log P: 3.0627224
• 摩尔折射率: 129.5078 cm^3
• 极化性: 48.498573 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.57
• LOG S: -4.71
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7