5-methyl-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)sulfanyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 609866
• 分子式: C14H17N7S2
• 平均质量: 347.46168
• 单一同位素质量: 347.09868558
• SMILES: c1(c2nc(ncc2C)NCCSc2c(nns2)C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCCSc1snnc1C
• InChI: InChI=1S/C14H17N7S2/c1-9-8-16-14(18-12(9)11-4-5-17-21(11)3)15-6-7-22-13-10(2)19-20-23-13/h4-5,8H,6-7H2,1-3H3,(H,15,16,18)
• InChIKey: KJPQIFUHGFCPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)sulfanyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)sulfanyl]ethyl}-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)thio]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.933317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.148286
• LogD (pH = 7.4): 2.151967
• Log P: 2.1520143
• 摩尔折射率: 106.5489 cm^3
• 极化性: 36.00628 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.54
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6