N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 647911
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(C(c1c(nn(c1C)C)C)C)C
• Canonical SMILES: Cn1nc(c(c1C)C(N(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C)C)C
• InChI: InChI=1S/C30H35N5O2/c1-20-18-27(36)29(30(37)33(5)22(3)28-21(2)32-34(6)23(28)4)26(16-15-24-12-8-7-9-13-24)35(20)19-25-14-10-11-17-31-25/h7-14,17-18,22H,15-16,19H2,1-6H3
• InChIKey: WZJUQFHUZSMKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
• 别名: N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-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): 3.858244
• LogD (pH = 7.4): 3.8773565
• Log P: 3.877605
• 摩尔折射率: 161.0687 cm^3
• 极化性: 55.777515 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -6.3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8