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

• ChemBase编号: 527808
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(CNC(=O)c2cnc(C#N)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H20N6O/c1-27(12-9-18-6-2-3-10-23-18)20-16(5-4-11-24-20)14-26-21(28)17-7-8-19(13-22)25-15-17/h2-8,10-11,15H,9,12,14H2,1H3,(H,26,28)
• InChIKey: NLPQQRZYUMBCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.542645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1415724
• LogD (pH = 7.4): 2.0760162
• Log P: 2.1064236
• 摩尔折射率: 107.0565 cm^3
• 极化性: 39.91888 Å^3
• 极化表面积: 94.8 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.49
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 7