N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 543313
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C17H17N7S/c1-10-16(11(2)24(3)21-10)14-6-7-18-17(20-14)19-9-12-4-5-13-15(8-12)23-25-22-13/h4-8H,9H2,1-3H3,(H,18,19,20)
• InChIKey: YODVLDWQZKUOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.518755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8579726
• LogD (pH = 7.4): 2.8612273
• Log P: 2.861269
• 摩尔折射率: 111.3659 cm^3
• 极化性: 38.62354 Å^3
• 极化表面积: 81.41 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: 2.6
• LOG S: -3.98
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4