N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropanecarboxamide

• ChemBase编号: 661951
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(CNC(=O)C2CC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H22N4O/c1-22(12-9-16-6-2-3-10-19-16)17-15(5-4-11-20-17)13-21-18(23)14-7-8-14/h2-6,10-11,14H,7-9,12-13H2,1H3,(H,21,23)
• InChIKey: VOUGMWDCVBWEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropanecarboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.197619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0428714
• LogD (pH = 7.4): 1.97736
• Log P: 2.0077713
• 摩尔折射率: 90.5925 cm^3
• 极化性: 34.394886 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7