2-(4-{3-[(3-aminopyrrolidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 785749
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CC(CC1)N)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2cc(C)ccc2cc1CN1CCC(C1)N
• InChI: InChI=1S/C21H31N5O/c1-16-2-3-17-13-18(14-25-5-4-19(22)15-25)21(23-20(17)12-16)26-8-6-24(7-9-26)10-11-27/h2-3,12-13,19,27H,4-11,14-15,22H2,1H3
• InChIKey: YUBGYTMXAZSWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(3-aminopyrrolidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-[(3-aminopyrrolidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethanol
• 别名: 2-(4-{3-[(3-aminopyrrolidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0316105
• LogD (pH = 7.4): -0.88997185
• Log P: 1.5964557
• 摩尔折射率: 111.1641 cm^3
• 极化性: 43.869152 Å^3
• 极化表面积: 68.86 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -0.96
• 极化表面积: 68.86 Å^2
• 可自由旋转的化学键: 5