4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine

• ChemBase编号: 686788
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(c2c(nn(c2)C)C)ccn1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C16H18N8S/c1-10-13(9-23(3)21-10)14-5-7-18-15(20-14)17-6-4-12-8-24-16(19-12)25-11(2)22-24/h5,7-9H,4,6H2,1-3H3,(H,17,18,20)
• InChIKey: AXOJPYIPYJLRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.458586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7617109
• LogD (pH = 7.4): 1.7689861
• Log P: 1.7690793
• 摩尔折射率: 129.9028 cm^3
• 极化性: 36.709217 Å^3
• 极化表面积: 85.82 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: 2.3
• LOG S: -3.75
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5