N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 385000
• 分子式: C16H22F3N5
• 平均质量: 341.3745896
• 单一同位素质量: 341.18273039
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nccc(n1)CCC(F)(F)F)C)C
• InChI: InChI=1S/C16H22F3N5/c1-5-24-12(4)14(11(3)23-24)10(2)21-15-20-9-7-13(22-15)6-8-16(17,18)19/h7,9-10H,5-6,8H2,1-4H3,(H,20,21,22)
• InChIKey: DZYXZQLPYJPKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.2371645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9093955
• LogD (pH = 7.4): 2.9243894
• Log P: 2.9245834
• 摩尔折射率: 99.8894 cm^3
• 极化性: 31.614677 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.05
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6