1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-amine

• ChemBase编号: 539965
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(NC(CCn4nccc4)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(NC1CCN(CC1)c1ncnc2c1scc2C)CCn1cccn1
• InChI: InChI=1S/C19H26N6S/c1-14-12-26-18-17(14)20-13-21-19(18)24-9-5-16(6-10-24)23-15(2)4-11-25-8-3-7-22-25/h3,7-8,12-13,15-16,23H,4-6,9-11H2,1-2H3
• InChIKey: CCHLWHFUKHKFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-amine
• 别名: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36256045
• LogD (pH = 7.4): 0.011826589
• Log P: 2.8774073
• 摩尔折射率: 117.9067 cm^3
• 极化性: 41.302357 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.29
• LOG S: -3.7
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6