4-methyl-2-(methylsulfanyl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 849478
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: n1c(N2CCC(C(N3CCCC3)C)CC2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C17H28N4S/c1-13-12-16(19-17(18-13)22-3)21-10-6-15(7-11-21)14(2)20-8-4-5-9-20/h12,14-15H,4-11H2,1-3H3
• InChIKey: WKAYYJQGBKGFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(methylsulfanyl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-(methylsulfanyl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-2-(methylthio)-6-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7799797
• LogD (pH = 7.4): 0.39703798
• Log P: 3.5003896
• 摩尔折射率: 96.9897 cm^3
• 极化性: 36.68397 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.57
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4