4-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 442259
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(CN(c2nc(ncc2CC)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H30N4O/c1-5-16-10-20-14(4)21-19(16)22-9-8-18(24)23(11-15-6-7-15)17(12-22)13(2)3/h10,13,15,17H,5-9,11-12H2,1-4H3
• InChIKey: OWVOFJKYVNSDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)-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): 2.9138694
• LogD (pH = 7.4): 3.5430918
• Log P: 3.562307
• 摩尔折射率: 97.518 cm^3
• 极化性: 36.89395 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: 2.72
• LOG S: -3.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5