6-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 493246
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)15-11-22(8-7-16(24)23(15)10-13-5-6-13)18(26)14-9-17(25)21(4)19(27)20(14)3/h9,12-13,15H,5-8,10-11H2,1-4H3
• InChIKey: MJPKUZUKHPWULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• LogD (pH = 7.4): 0.12862527
• Log P: 0.12862529
• 摩尔折射率: 100.4706 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12862436

Provided by Chembridge

• Log P: 1.07
• LOG S: -2.86
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0