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

• ChemBase编号: 679409
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCC(N2CCCC2)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)N2CCCC2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H29N5S/c1-13-14(2)25-19-17(13)18(21-16(22-19)5-8-20)24-11-6-15(7-12-24)23-9-3-4-10-23/h15H,3-12,20H2,1-2H3
• InChIKey: RDVUTTGFNQIGLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2458699
• LogD (pH = 7.4): -1.0011597
• Log P: 3.4604373
• 摩尔折射率: 106.5302 cm^3
• 极化性: 40.481785 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 2.65
• LOG S: -3.07
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4