N-cyclohexyl-2-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 708820
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-20-18-12-16(9-11-22-18)19(24)23(17-7-3-2-4-8-17)14-15-6-5-10-21-13-15/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,20,22)
• InChIKey: DDQYQPXUCJSZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-2-(methylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-cyclohexyl-2-(methylamino)-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.268335
• LogD (pH = 7.4): 2.4246545
• Log P: 2.4268727
• 摩尔折射率: 96.7501 cm^3
• 极化性: 36.09711 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5