N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 730828
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(N3CCC(CC3)NCCc3n(ncc3)C)ncnc2c(cs1)C
• Canonical SMILES: Cn1nccc1CCNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H24N6S/c1-13-11-25-17-16(13)20-12-21-18(17)24-9-5-14(6-10-24)19-7-3-15-4-8-22-23(15)2/h4,8,11-12,14,19H,3,5-7,9-10H2,1-2H3
• InChIKey: SKLAMFZQGUAXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-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): -0.9168568
• LogD (pH = 7.4): -0.15345539
• Log P: 2.3035855
• 摩尔折射率: 113.889 cm^3
• 极化性: 39.37997 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.88
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5