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

• ChemBase编号: 392429
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1CC(N(C(=O)CC1)CC1CC1)C(C)C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)CCc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)16-12-22(9-7-17(24)23(16)11-14-4-5-14)8-6-15-10-20-19(26)21(3)18(15)25/h10,13-14,16H,4-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: YOWIZMHZVCCZFC-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]ethyl}-3-methyl-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]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.087726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9777641
• LogD (pH = 7.4): -0.20678921
• Log P: 0.74910027
• 摩尔折射率: 99.2666 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.66
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6