N-propyl-N-(pyridin-3-ylmethyl)isoquinoline-1-carboxamide

• ChemBase编号: 785460
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1nccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-2-12-22(14-15-6-5-10-20-13-15)19(23)18-17-8-4-3-7-16(17)9-11-21-18/h3-11,13H,2,12,14H2,1H3
• InChIKey: NNXMXCHMPITWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-N-(pyridin-3-ylmethyl)isoquinoline-1-carboxamide
• IUPAC传统名: N-propyl-N-(pyridin-3-ylmethyl)isoquinoline-1-carboxamide
• 别名: N-propyl-N-(pyridin-3-ylmethyl)isoquinoline-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.742723
• LogD (pH = 7.4): 2.814014
• Log P: 2.815024
• 摩尔折射率: 90.5794 cm^3
• 极化性: 35.874805 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: 2.43
• LOG S: -2.2
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5