1-(isoquinolin-5-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 715151
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C18H24N4O2/c1-24-10-9-22-8-6-14(13-22)11-20-18(23)21-17-4-2-3-15-12-19-7-5-16(15)17/h2-5,7,12,14H,6,8-11,13H2,1H3,(H2,20,21,23)
• InChIKey: OMFZLFKXWGLIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(isoquinolin-5-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-isoquinolin-5-yl-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.880068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3006885
• LogD (pH = 7.4): -0.6114076
• Log P: 0.91031045
• 摩尔折射率: 95.4005 cm^3
• 极化性: 37.337936 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6