2-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethan-1-amine

• ChemBase编号: 535164
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)c2ccccc2OC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C22H28N4OS/c1-14-15(2)28-22-20(14)21(24-19(25-22)8-11-23)26-12-9-16(10-13-26)17-6-4-5-7-18(17)27-3/h4-7,16H,8-13,23H2,1-3H3
• InChIKey: MZXMKNKLOQRAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethanamine
• 别名: (2-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9824005
• LogD (pH = 7.4): 3.1354735
• Log P: 5.1155076
• 摩尔折射率: 116.7869 cm^3
• 极化性: 44.353466 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.64
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5