2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide

• ChemBase编号: 387976
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O/c1-18-15-11-14(3-6-19-15)16(23)20-12-17(4-5-17)13-22-9-7-21(2)8-10-22/h3,6,11H,4-5,7-10,12-13H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: CQEYELUPDJEBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.33127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5251622
• LogD (pH = 7.4): -0.66391355
• Log P: 0.33079848
• 摩尔折射率: 94.2752 cm^3
• 极化性: 35.25534 Å^3
• 极化表面积: 60.5 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: 0.13
• LOG S: -2.94
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6