1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 822791
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c12c(N3CCC(NCc4c5n(nc4)cccn5)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C19H21N7S/c1-13-9-16-18(22-12-23-19(16)27-13)25-7-3-15(4-8-25)21-10-14-11-24-26-6-2-5-20-17(14)26/h2,5-6,9,11-12,15,21H,3-4,7-8,10H2,1H3
• InChIKey: FVBZRETURPDFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• 别名: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3986082
• LogD (pH = 7.4): 1.013362
• Log P: 2.6895425
• 摩尔折射率: 118.298 cm^3
• 极化性: 40.450985 Å^3
• 极化表面积: 71.24 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.44
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4