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

• ChemBase编号: 633940
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(CC3)NCCCc3cn(nc3)C)ncnc2c(cs1)C
• Canonical SMILES: Cn1ncc(c1)CCCNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H26N6S/c1-14-12-26-18-17(14)21-13-22-19(18)25-8-5-16(6-9-25)20-7-3-4-15-10-23-24(2)11-15/h10-13,16,20H,3-9H2,1-2H3
• InChIKey: ZKXGLURMSYMIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[3-(1-methylpyrazol-4-yl)propyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[3-(1-methyl-1H-pyrazol-4-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): -0.17617504
• LogD (pH = 7.4): 0.37966883
• Log P: 3.0568545
• 摩尔折射率: 118.5021 cm^3
• 极化性: 41.223713 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: 2.48
• LOG S: -3.01
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6