N-(isoquinolin-5-ylmethyl)-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 466896
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)CCc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CCc1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-22(19(23)8-7-15-4-3-10-20-12-15)14-17-6-2-5-16-13-21-11-9-18(16)17/h2-6,9-13H,7-8,14H2,1H3
• InChIKey: NQGBPRRDGDNVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7730825
• LogD (pH = 7.4): 1.9716358
• Log P: 1.9745773
• 摩尔折射率: 90.3312 cm^3
• 极化性: 36.088963 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: 1.5
• LOG S: -1.41
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5