5-{2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 405215
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-11(2)14-10-21(6-5-15(23)22(14)9-12-3-4-12)16(24)7-13-8-19-18(26)20-17(13)25/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,19,20,25,26)
• InChIKey: SKSKRCUABVYGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4265054
• LogD (pH = 7.4): -0.42875704
• Log P: -0.42647594
• 摩尔折射率: 93.9954 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5