4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]thiomorpholine

• ChemBase编号: 333898
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(C(=O)N2CCSCC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCSCC1
• InChI: InChI=1S/C15H16N4OS/c1-11-13(15(20)19-5-7-21-8-6-19)10-17-14(18-11)12-3-2-4-16-9-12/h2-4,9-10H,5-8H2,1H3
• InChIKey: LIMVVIGBXIXWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]thiomorpholine
• IUPAC传统名: 4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]thiomorpholine
• 别名: 4-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91711235
• LogD (pH = 7.4): 0.92531693
• Log P: 0.9254228
• 摩尔折射率: 94.7999 cm^3
• 极化性: 32.220768 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.92
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2