N-[(5-methylpyrazin-2-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 473044
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(N3CCC(NCc4ncc(nc4)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1ncc(nc1)CNC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H22N6S/c1-12-8-20-15(9-19-12)10-21-14-3-5-24(6-4-14)17-16-7-13(2)25-18(16)23-11-22-17/h7-9,11,14,21H,3-6,10H2,1-2H3
• InChIKey: IIMDJRQLAUTNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-(6-methylthieno[2,3-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): -0.8393062
• LogD (pH = 7.4): 0.896946
• Log P: 1.787313
• 摩尔折射率: 100.3379 cm^3
• 极化性: 38.36222 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.02
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4