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

• ChemBase编号: 676600
• 分子式: C18H23N5S2
• 平均质量: 373.53872
• 单一同位素质量: 373.13948776
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(c2nc(sc2)C)C)CC1
• Canonical SMILES: Cc1scc(n1)C(NC1CCN(CC1)c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C18H23N5S2/c1-11(16-10-25-13(3)22-16)19-14-4-7-23(8-5-14)17-15-6-9-24-18(15)21-12(2)20-17/h6,9-11,14,19H,4-5,7-8H2,1-3H3
• InChIKey: QSZQIYDWWMILHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2-methylthieno[2,3-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): 0.6246068
• LogD (pH = 7.4): 2.4796543
• Log P: 3.4245365
• 摩尔折射率: 103.7713 cm^3
• 极化性: 39.77476 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.09
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4