N-cyclopropyl-1-(isoquinoline-5-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 367708
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc2c1ccnc2)NC1CC1
• InChI: InChI=1S/C18H20N4O2/c23-17(21-13-4-5-13)16-11-20-8-9-22(16)18(24)15-3-1-2-12-10-19-7-6-14(12)15/h1-3,6-7,10,13,16,20H,4-5,8-9,11H2,(H,21,23)
• InChIKey: NVGPTLYVVLLDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(isoquinoline-5-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(isoquinoline-5-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(5-isoquinolinylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5075018
• LogD (pH = 7.4): -0.08719456
• Log P: 0.0793518
• 摩尔折射率: 89.7385 cm^3
• 极化性: 35.77995 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.95
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3