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

• ChemBase编号: 418990
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(CN(c2nc(ncc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ccnc(n1)C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)15-11-20(16-6-8-18-13(3)19-16)9-7-17(22)21(15)10-14-4-5-14/h6,8,12,14-15H,4-5,7,9-11H2,1-3H3
• InChIKey: HVUXXBFXWQLHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methylpyrimidin-4-yl)-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): 1.8020377
• LogD (pH = 7.4): 2.6090353
• Log P: 2.6422608
• 摩尔折射率: 87.8758 cm^3
• 极化性: 33.28985 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4