N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 407660
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5/c1-8-6-9(22-21-8)7-18-13-19-11-5-3-2-4-10(11)12(20-13)14(15,16)17/h6H,2-5,7H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: VXOKAKYCQFSIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 14.171781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8687537
• LogD (pH = 7.4): 2.871166
• Log P: 2.871197
• 摩尔折射率: 78.2912 cm^3
• 极化性: 27.356945 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.91
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3