N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)pyridine-3-carboxamide

• ChemBase编号: 696810
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(c(cn1)C(NC(=O)c1cnccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-14(23-19(26)16-8-7-11-21-12-16)18-13-22-20(24-15(18)2)25(3)17-9-5-4-6-10-17/h7-8,11-14,17H,4-6,9-10H2,1-3H3,(H,23,26)
• InChIKey: YTLDZGLGJDRRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)pyridine-3-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.881771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7511337
• LogD (pH = 7.4): 2.764723
• Log P: 2.764898
• 摩尔折射率: 103.5522 cm^3
• 极化性: 38.812767 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.66
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5