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

• ChemBase编号: 753517
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)15-12-22(10-7-18(26)23(15)11-14-3-4-14)17(25)6-9-21-8-5-16(24)20-19(21)27/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,24,27)
• InChIKey: AZMUTTKBOKLXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0077053946
• LogD (pH = 7.4): -0.009542556
• Log P: -0.007681234
• 摩尔折射率: 99.0526 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 90.03 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: 0.19
• LOG S: -3.42
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 6