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

• ChemBase编号: 337051
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cnccc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C19H24N4O/c1-23(17-9-3-2-4-10-17)18-15(7-6-12-21-18)14-22-19(24)16-8-5-11-20-13-16/h5-8,11-13,17H,2-4,9-10,14H2,1H3,(H,22,24)
• InChIKey: DGHZWTACSPYIJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.768442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1354117
• LogD (pH = 7.4): 2.8139865
• Log P: 2.8384624
• 摩尔折射率: 96.0882 cm^3
• 极化性: 36.09715 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: 3.32
• LOG S: -3.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5