2-(3,4-dichlorophenyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 843988
• 分子式: C17H15Cl2N3OS
• 平均质量: 380.2915
• 单一同位素质量: 379.03128848
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1nc(N2CCOC(C2)c2ccc(c(c2)Cl)Cl)c2c(n1)scc2
• InChI: InChI=1S/C17H15Cl2N3OS/c1-10-20-16(12-4-7-24-17(12)21-10)22-5-6-23-15(9-22)11-2-3-13(18)14(19)8-11/h2-4,7-8,15H,5-6,9H2,1H3
• InChIKey: NNTMIMLIOLZQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(3,4-dichlorophenyl)-4-morpholinyl]-2-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.120232
• LogD (pH = 7.4): 5.21764
• Log P: 5.219039
• 摩尔折射率: 98.3484 cm^3
• 极化性: 37.67939 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.54
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2