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

• ChemBase编号: 510358
• 分子式: C14H16F3N5S
• 平均质量: 343.3705496
• 单一同位素质量: 343.1078512
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(c1nc2CCCCc2c(n1)C(F)(F)F)Cc1snnc1C
• InChI: InChI=1S/C14H16F3N5S/c1-8-11(23-21-20-8)7-22(2)13-18-10-6-4-3-5-9(10)12(19-13)14(15,16)17/h3-7H2,1-2H3
• InChIKey: ISGAWURHXISHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.002564
• LogD (pH = 7.4): 4.0034432
• Log P: 4.0034547
• 摩尔折射率: 83.0432 cm^3
• 极化性: 29.417297 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.27
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3