N1-(3-methylpyridin-4-yl)-N2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethane-1,2-diamine

• ChemBase编号: 592478
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCNc2ccncc2C)c2c(n1)scc2
• InChI: InChI=1S/C20H26N6S/c1-14-13-21-7-3-18(14)23-9-8-22-16-4-10-26(11-5-16)19-17-6-12-27-20(17)25-15(2)24-19/h3,6-7,12-13,16,22H,4-5,8-11H2,1-2H3,(H,21,23)
• InChIKey: BXPLEZYZVLXKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-methylpyridin-4-yl)-N2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N1-(3-methylpyridin-4-yl)-N2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethane-1,2-diamine
• 别名: (3-methylpyridin-4-yl)(2-{[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5772191
• LogD (pH = 7.4): -0.300839
• Log P: 2.8402905
• 摩尔折射率: 112.705 cm^3
• 极化性: 42.23936 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.29
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6