5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 441345
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(c2nc(ncc2OC)NCc2nc3c(s2)CCCC3)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H20N6OS/c1-23-12(7-8-20-23)16-13(24-2)9-18-17(22-16)19-10-15-21-11-5-3-4-6-14(11)25-15/h7-9H,3-6,10H2,1-2H3,(H,18,19,22)
• InChIKey: NLGQJRJXASZYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.157765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3366032
• LogD (pH = 7.4): 2.339569
• Log P: 2.3396072
• 摩尔折射率: 109.0149 cm^3
• 极化性: 37.41542 Å^3
• 极化表面积: 77.75 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: 2.48
• LOG S: -3.92
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5