1,1,1-trifluoro-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase编号: 865577
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(C(F)(F)F)O
• Canonical SMILES: Cc1nc(NCC(C(F)(F)F)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H17F3N4O/c1-7-18-9-3-5-16-4-2-8(9)11(19-7)17-6-10(20)12(13,14)15/h10,16,20H,2-6H2,1H3,(H,17,18,19)
• InChIKey: CJZMJKUHZUDRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1,1,1-trifluoro-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• 别名: 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 11.059113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4178295
• LogD (pH = 7.4): -1.1713731
• Log P: 0.78979844
• 摩尔折射率: 70.0014 cm^3
• 极化性: 25.010815 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 1.18
• LOG S: -1.32
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4