3-[(methylsulfanyl)methyl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 633196
• 分子式: C14H19N3S2
• 平均质量: 293.45076
• 单一同位素质量: 293.10203962
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H19N3S2/c1-10-15-12-5-7-19-13(12)14(16-10)17-6-3-4-11(8-17)9-18-2/h5,7,11H,3-4,6,8-9H2,1-2H3
• InChIKey: XPQOOHUSPRPVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 2-methyl-4-{3-[(methylthio)methyl]piperidin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9565146
• LogD (pH = 7.4): 4.027516
• Log P: 4.028501
• 摩尔折射率: 84.18 cm^3
• 极化性: 32.834545 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.21
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3