5-methanesulfonyl-2-methyl-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)pyrimidine

• ChemBase编号: 700223
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(=CC1)c1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C17H19N3O2S/c1-13-18-12-16(23(2,21)22)17(19-13)20-10-8-15(9-11-20)14-6-4-3-5-7-14/h3-8,12H,9-11H2,1-2H3
• InChIKey: VLRDKXXYBMHCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
• 别名: 2-methyl-5-(methylsulfonyl)-4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544378
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5520248
• LogD (pH = 7.4): 2.5522437
• Log P: 2.5522466
• 摩尔折射率: 93.574 cm^3
• 极化性: 35.32947 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.97
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3