3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 627718
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C18H20N4O3S/c1-14-6-9-22(10-7-14)26(24,25)17-4-2-3-15(11-17)18(23)20-12-16-5-8-19-13-21-16/h2-6,8,11,13H,7,9-10,12H2,1H3,(H,20,23)
• InChIKey: YYLSEQWMWDSMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.809974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87106985
• LogD (pH = 7.4): 0.8710925
• Log P: 0.8710929
• 摩尔折射率: 100.1257 cm^3
• 极化性: 38.185196 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4