N2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 480992
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12c(N3CCC(CC3)NCCNc3cnccc3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H24N6S/c1-14-11-17-18(23-13-24-19(17)26-14)25-9-4-15(5-10-25)21-7-8-22-16-3-2-6-20-12-16/h2-3,6,11-13,15,21-22H,4-5,7-10H2,1H3
• InChIKey: RXNZDTJWOUIVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1046183
• LogD (pH = 7.4): 0.15688609
• Log P: 2.3421693
• 摩尔折射率: 108.0957 cm^3
• 极化性: 40.47488 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: 0.97
• LOG S: -1.71
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6