2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide

• ChemBase编号: 492961
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1cc(nc(c1)C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2cc(C)nc(c2)C)CC1
• InChI: InChI=1S/C18H28N4O/c1-14-10-16(11-15(2)20-14)17(23)19-12-18(4-5-18)13-22-8-6-21(3)7-9-22/h10-11H,4-9,12-13H2,1-3H3,(H,19,23)
• InChIKey: ZWYXJYJSJVGVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.4228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.314459
• LogD (pH = 7.4): -0.46940202
• Log P: 0.5263032
• 摩尔折射率: 92.9509 cm^3
• 极化性: 35.80374 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: 0.36
• LOG S: -1.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5