N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine

• ChemBase编号: 708244
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(CC3)N(CCCn3nccc3)C)ncnc1sc(c2)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1cc(s2)C)CCCn1cccn1
• InChI: InChI=1S/C19H26N6S/c1-15-13-17-18(20-14-21-19(17)26-15)24-11-5-16(6-12-24)23(2)8-4-10-25-9-3-7-22-25/h3,7,9,13-14,16H,4-6,8,10-12H2,1-2H3
• InChIKey: KFNYOCXIVMFWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(pyrazol-1-yl)propyl]piperidin-4-amine
• 别名: N-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5283692
• LogD (pH = 7.4): 0.22318143
• Log P: 2.9579313
• 摩尔折射率: 119.1223 cm^3
• 极化性: 40.644264 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.52
• LOG S: -3.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6