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

• ChemBase编号: 668660
• 分子式: C14H15F3N6S
• 平均质量: 356.3693096
• 单一同位素质量: 356.10310017
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H15F3N6S/c1-9-22-23-8-11(21-13(23)24-9)4-7-19-12-18-6-3-10(20-12)2-5-14(15,16)17/h3,6,8H,2,4-5,7H2,1H3,(H,18,19,20)
• InChIKey: BTPSHDQIWMZXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.622775
• LogD (pH = 7.4): 2.6431458
• Log P: 2.6434097
• 摩尔折射率: 106.2464 cm^3
• 极化性: 30.338486 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.38
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6