N-[3-(cyclohexylsulfanyl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 606504
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H26N4OS/c1-15-18(14-23-19(24-15)16-7-5-10-21-13-16)20(25)22-11-6-12-26-17-8-3-2-4-9-17/h5,7,10,13-14,17H,2-4,6,8-9,11-12H2,1H3,(H,22,25)
• InChIKey: CHAMXODJXOYBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8017514
• LogD (pH = 7.4): 2.809962
• Log P: 2.8100684
• 摩尔折射率: 117.493 cm^3
• 极化性: 41.4297 Å^3
• 极化表面积: 67.77 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: 3.53
• LOG S: -4.92
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7