1-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 560850
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCn1c(C)cc(nc1=O)C)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O3S/c1-9-7-10(2)19(14(20)17-9)6-5-15-13-12(23(4,21)22)8-16-11(3)18-13/h7-8H,5-6H2,1-4H3,(H,15,16,18)
• InChIKey: IBGMBWNMVRAIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.299387
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22621116
• LogD (pH = 7.4): -0.22591247
• Log P: -0.22590865
• 摩尔折射率: 90.1597 cm^3
• 极化性: 33.212734 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.86
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 5