4-[(2-aminopyridin-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 387055
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: C1(C(=O)NC2CC2)NCCN(Cc2c(nccc2)N)C1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cccnc1N)NC1CC1
• InChI: InChI=1S/C14H21N5O/c15-13-10(2-1-5-17-13)8-19-7-6-16-12(9-19)14(20)18-11-3-4-11/h1-2,5,11-12,16H,3-4,6-9H2,(H2,15,17)(H,18,20)
• InChIKey: GZZLBUFFOUKQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-[(2-amino-3-pyridinyl)methyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.228694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.162526
• LogD (pH = 7.4): -1.2050762
• Log P: -0.50118905
• 摩尔折射率: 77.9731 cm^3
• 极化性: 29.94698 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.77
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4