4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 758594
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(CN(C(=O)Cc2c(=O)[nH]c(nc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H28N4O3/c1-12(2)16-11-22(7-6-17(24)23(16)10-14-4-5-14)18(25)8-15-9-20-13(3)21-19(15)26/h9,12,14,16H,4-8,10-11H2,1-3H3,(H,20,21,26)
• InChIKey: WUGDPKLNVVMWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08038427
• LogD (pH = 7.4): -0.085848264
• Log P: -0.080268905
• 摩尔折射率: 97.3758 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.57
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5