4,6-dimethyl-1-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 590304
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H26N6OS/c1-13-12-14(2)24(18(25)21-13)11-8-19-15-5-9-23(10-6-15)16-4-7-20-17(22-16)26-3/h4,7,12,15,19H,5-6,8-11H2,1-3H3
• InChIKey: LMFSGTXOSACWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]pyrimidin-2-one
• 别名: 4,6-dimethyl-1-[2-({1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8886946
• LogD (pH = 7.4): -0.36310968
• Log P: 1.5668907
• 摩尔折射率: 108.6278 cm^3
• 极化性: 40.301876 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6