1-(1H-imidazol-1-ylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 792117
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)(CC1)Cn1cncc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N6O/c1-23-9-11-25(12-10-23)17-16(3-2-6-21-17)13-22-18(26)19(4-5-19)14-24-8-7-20-15-24/h2-3,6-8,15H,4-5,9-14H2,1H3,(H,22,26)
• InChIKey: ZQJWVYCCEWQUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-1-ylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(imidazol-1-ylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(1H-imidazol-1-ylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2520895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6255524
• LogD (pH = 7.4): 0.525076
• Log P: 0.9018777
• 摩尔折射率: 101.9336 cm^3
• 极化性: 38.511177 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -0.71
• LOG S: -2.49
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6