N-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 636525
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(=O)c2c(nccc2)NC)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C15H21N5O2/c1-16-13-11(3-2-6-18-13)15(22)20-8-7-17-9-12(20)14(21)19-10-4-5-10/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,16,18)(H,19,21)
• InChIKey: PNVKLQUTGKTWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[2-(methylamino)-3-pyridinyl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.930288
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9798148
• LogD (pH = 7.4): -0.36280733
• Log P: -0.1928893
• 摩尔折射率: 83.7956 cm^3
• 极化性: 31.291424 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.27
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4