N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 665527
• 分子式: C10H11F3N6
• 平均质量: 272.2297496
• 单一同位素质量: 272.09972904
• SMILES: n1c(n[nH]c1)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1n[nH]cn1)(F)F
• InChI: InChI=1S/C10H11F3N6/c11-10(12,13)3-1-7-2-4-14-9(18-7)15-5-8-16-6-17-19-8/h2,4,6H,1,3,5H2,(H,14,15,18)(H,16,17,19)
• InChIKey: LABDPWKVQJRXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.77568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.366621
• LogD (pH = 7.4): 1.3623332
• Log P: 1.3800752
• 摩尔折射率: 64.4496 cm^3
• 极化性: 22.01181 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.72
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5