N,2-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 711329
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c2c(nc(n1)C)ccs2)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: Cc1nc(N(CC2(CCCCC2)N2CCOCC2)C)c2c(n1)ccs2
• InChI: InChI=1S/C19H28N4OS/c1-15-20-16-6-13-25-17(16)18(21-15)22(2)14-19(7-4-3-5-8-19)23-9-11-24-12-10-23/h6,13H,3-5,7-12,14H2,1-2H3
• InChIKey: PZVKSHWIOGWNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thieno[3,2-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6602917
• LogD (pH = 7.4): 3.3847468
• Log P: 3.83985
• 摩尔折射率: 103.0543 cm^3
• 极化性: 40.471333 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4