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

• ChemBase编号: 538406
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C1(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c20-19(6-7-19)18(26)23-14-15-4-3-9-22-17(15)25-12-10-24(11-13-25)16-5-1-2-8-21-16/h1-5,8-9H,6-7,10-14,20H2,(H,23,26)
• InChIKey: VVIYEQSXDWNBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.814463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8443668
• LogD (pH = 7.4): 0.29597306
• Log P: 1.2872965
• 摩尔折射率: 101.8763 cm^3
• 极化性: 38.254177 Å^3
• 极化表面积: 87.38 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: 2
• Log P: -0.81
• LOG S: -2.39
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5