N-cyclopropyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-2-carboxamide

• ChemBase编号: 763128
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C(=O)(c1cc(N2CCN(Cc3ncccc3C)CC2)ccn1)NC1CC1
• Canonical SMILES: O=C(c1nccc(c1)N1CCN(CC1)Cc1ncccc1C)NC1CC1
• InChI: InChI=1S/C20H25N5O/c1-15-3-2-7-21-19(15)14-24-9-11-25(12-10-24)17-6-8-22-18(13-17)20(26)23-16-4-5-16/h2-3,6-8,13,16H,4-5,9-12,14H2,1H3,(H,23,26)
• InChIKey: XPYOFWXEMSOEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5437177
• LogD (pH = 7.4): 1.6675574
• Log P: 1.738162
• 摩尔折射率: 102.1688 cm^3
• 极化性: 38.66217 Å^3
• 极化表面积: 61.36 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: -1.12
• LOG S: -0.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5