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

• ChemBase编号: 651730
• 分子式: C17H21N5S2
• 平均质量: 359.51214
• 单一同位素质量: 359.1238377
• SMILES: c12c(N3CCC(N(Cc4nccs4)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1cc(s2)C)Cc1nccs1
• InChI: InChI=1S/C17H21N5S2/c1-12-9-14-16(19-11-20-17(14)24-12)22-6-3-13(4-7-22)21(2)10-15-18-5-8-23-15/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
• InChIKey: FHWOKTVMXCAXKT-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-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
• 别名: N-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0032206
• LogD (pH = 7.4): 2.6964953
• Log P: 3.124823
• 摩尔折射率: 100.4125 cm^3
• 极化性: 38.015842 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.07
• LOG S: -3.44
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4