N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 689703
• 分子式: C16H18F3N5
• 平均质量: 337.3428296
• 单一同位素质量: 337.15143026
• SMILES: C(c1nc(ncc1)NCCc1nc2c(c(n1)C)CCCC2)(F)(F)F
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)C(F)(F)F)nc2c1CCCC2
• InChI: InChI=1S/C16H18F3N5/c1-10-11-4-2-3-5-12(11)23-14(22-10)7-9-21-15-20-8-6-13(24-15)16(17,18)19/h6,8H,2-5,7,9H2,1H3,(H,20,21,24)
• InChIKey: AKZNXDKECDQDHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4001584
• LogD (pH = 7.4): 3.4051807
• Log P: 3.405245
• 摩尔折射率: 85.6007 cm^3
• 极化性: 30.480268 Å^3
• 极化表面积: 63.59 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: 2.98
• LOG S: -5.12
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5