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

• ChemBase编号: 506657
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-24(12-7-16-6-2-3-10-21-16)17-15(5-4-11-22-17)13-23-18(25)19(14-20)8-9-19/h2-6,10-11H,7-9,12-13H2,1H3,(H,23,25)
• InChIKey: XDNQRYLYVRAIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84722614
• LogD (pH = 7.4): 1.7743475
• Log P: 1.8134271
• 摩尔折射率: 95.79 cm^3
• 极化性: 36.082424 Å^3
• 极化表面积: 81.91 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.84
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7