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

• ChemBase编号: 745097
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCN(Cc2c(=O)[nH]c(=O)[nH]c2)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)14-10-20(9-13-7-18-17(24)19-16(13)23)6-5-15(22)21(14)8-12-3-4-12/h7,11-12,14H,3-6,8-10H2,1-2H3,(H2,18,19,23,24)
• InChIKey: NGLUWGFOJNPNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.683865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.221995
• LogD (pH = 7.4): -0.46159118
• Log P: 0.11093478
• 摩尔折射率: 89.6149 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 81.75 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: 1.61
• LOG S: -3.01
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5