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

• ChemBase编号: 457700
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc2c(s1)CCCC2
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H20N6S/c1-11-12(10-23(2)22-11)13-7-8-18-17(21-13)19-9-16-20-14-5-3-4-6-15(14)24-16/h7-8,10H,3-6,9H2,1-2H3,(H,18,19,21)
• InChIKey: LQFMWHPIGWONNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7060654
• LogD (pH = 7.4): 2.7086146
• Log P: 2.7086475
• 摩尔折射率: 107.2657 cm^3
• 极化性: 36.64816 Å^3
• 极化表面积: 68.52 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: 2.48
• LOG S: -3.8
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4