2-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-3-carboxamide

• ChemBase编号: 541304
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1c(nccc1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNC(=O)c1cccnc1C
• InChI: InChI=1S/C17H26N4O/c1-14-15(4-3-7-18-14)16(22)19-12-17(5-6-17)13-21-10-8-20(2)9-11-21/h3-4,7H,5-6,8-13H2,1-2H3,(H,19,22)
• InChIKey: GVVJCNHWXKEXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-3-carboxamide
• 别名: 2-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.245559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4064398
• LogD (pH = 7.4): -0.5947639
• Log P: 0.394933
• 摩尔折射率: 88.3594 cm^3
• 极化性: 34.039333 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.97
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5