N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]isoquinoline-5-carboxamide

• ChemBase编号: 551861
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(c1c2c(cncc2)ccc1)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cccc2c1ccnc2)CCN1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-2-21(13-12-20-10-3-4-11-20)18(22)17-7-5-6-15-14-19-9-8-16(15)17/h5-9,14H,2-4,10-13H2,1H3
• InChIKey: VUXPPAQVJMJBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]isoquinoline-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]isoquinoline-5-carboxamide
• 别名: N-ethyl-N-(2-pyrrolidin-1-ylethyl)isoquinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1829529
• LogD (pH = 7.4): 0.5493229
• Log P: 1.8242925
• 摩尔折射率: 89.5318 cm^3
• 极化性: 35.336956 Å^3
• 极化表面积: 36.44 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: 1.56
• LOG S: -2.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5