1-amino-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 705506
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H27N5O/c1-16-5-2-3-7-18(16)25-11-13-26(14-12-25)19-17(6-4-10-23-19)15-24-20(27)21(22)8-9-21/h2-7,10H,8-9,11-15,22H2,1H3,(H,24,27)
• InChIKey: AJDFVTQCFNFOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-amino-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.022386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84368986
• LogD (pH = 7.4): 1.4745011
• Log P: 2.4239328
• 摩尔折射率: 108.7609 cm^3
• 极化性: 40.91664 Å^3
• 极化表面积: 74.49 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: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.35
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5