N-(butan-2-yl)-N-(pyridin-3-ylmethyl)isoquinoline-5-carboxamide

• ChemBase编号: 669485
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: C(=O)(N(Cc1cnccc1)C(CC)C)c1c2c(cncc2)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc2c1ccnc2)Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O/c1-3-15(2)23(14-16-6-5-10-21-12-16)20(24)19-8-4-7-17-13-22-11-9-18(17)19/h4-13,15H,3,14H2,1-2H3
• InChIKey: RDFNMNGKCPLHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-3-ylmethyl)isoquinoline-5-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(sec-butyl)isoquinoline-5-carboxamide
• 别名: N-(sec-butyl)-N-(pyridin-3-ylmethyl)isoquinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7584538
• LogD (pH = 7.4): 2.8445458
• Log P: 2.8457487
• 摩尔折射率: 95.3702 cm^3
• 极化性: 37.71453 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.48
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5