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

• ChemBase编号: 416654
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)NCCc1nccnc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C19H24N6S/c1-13-14(2)26-19-17(13)18(23-12-24-19)25-9-4-15(5-10-25)21-6-3-16-11-20-7-8-22-16/h7-8,11-12,15,21H,3-6,9-10H2,1-2H3
• InChIKey: VFKHXWPIWZOJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.14965782
• Log P: 2.406377
• 摩尔折射率: 105.487 cm^3
• 极化性: 40.12121 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7975168

Provided by Chembridge

• Log P: 1.54
• LOG S: -2.19
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1