N-(isoquinolin-5-ylmethyl)-N,1-dimethyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 320707
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H23N3O2/c1-14(2)19-9-8-18(21(26)24(19)4)20(25)23(3)13-16-7-5-6-15-12-22-11-10-17(15)16/h5-12,14H,13H2,1-4H3
• InChIKey: KNIBSPCFSVHBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,1-dimethyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-(isoquinolin-5-ylmethyl)-N,1-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-N-(5-isoquinolinylmethyl)-N,1-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9444772
• LogD (pH = 7.4): 2.052417
• Log P: 2.054036
• 摩尔折射率: 104.3525 cm^3
• 极化性: 40.255413 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4