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

• ChemBase编号: 604566
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12c(N3CCC(NC(Cc4nccnc4)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(Cc1cnccn1)NC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H24N6S/c1-13-11-26-18-17(13)22-12-23-19(18)25-7-3-15(4-8-25)24-14(2)9-16-10-20-5-6-21-16/h5-6,10-12,14-15,24H,3-4,7-9H2,1-2H3
• InChIKey: MSBUFGZWAWNXRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.014178
• LogD (pH = 7.4): -0.13457778
• Log P: 2.1954794
• 摩尔折射率: 104.5249 cm^3
• 极化性: 40.86272 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.88
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5