4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 846960
• 分子式: C16H16F3N5O
• 平均质量: 351.3263496
• 单一同位素质量: 351.13069482
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1cc(oc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H16F3N5O/c1-9-6-11(14(25-9)16(17,18)19)7-21-15-20-5-4-13(22-15)12-8-24(3)23-10(12)2/h4-6,8H,7H2,1-3H3,(H,20,21,22)
• InChIKey: HKJSOGZEFUWOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.417526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6534634
• LogD (pH = 7.4): 2.6557064
• Log P: 2.655735
• 摩尔折射率: 99.2481 cm^3
• 极化性: 32.127827 Å^3
• 极化表面积: 68.77 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.23
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4