6-(aminomethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrimidin-4-amine

• ChemBase编号: 698132
• 分子式: C14H19F3N6
• 平均质量: 328.3360696
• 单一同位素质量: 328.1623293
• SMILES: c1(n(nc(c1)C)CC(CNc1ncnc(c1)CN)C)C(F)(F)F
• Canonical SMILES: NCc1ncnc(c1)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C14H19F3N6/c1-9(6-19-13-4-11(5-18)20-8-21-13)7-23-12(14(15,16)17)3-10(2)22-23/h3-4,8-9H,5-7,18H2,1-2H3,(H,19,20,21)
• InChIKey: WLXJEHXPQIBPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6507282
• LogD (pH = 7.4): -0.032179143
• Log P: 1.0222955
• 摩尔折射率: 93.8977 cm^3
• 极化性: 29.642244 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 1.47
• LOG S: -1.84
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6