4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 667483
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1nc(nc(c1C)C)C(F)(F)F)C
• InChI: InChI=1S/C19H27F3N4O/c1-11(2)15-10-25(8-7-16(27)26(15)9-14-5-6-14)17-12(3)13(4)23-18(24-17)19(20,21)22/h11,14-15H,5-10H2,1-4H3
• InChIKey: ZMANBOAGFHKZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.407338
• LogD (pH = 7.4): 4.407502
• Log P: 4.4075046
• 摩尔折射率: 98.5187 cm^3
• 极化性: 36.171974 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5