1-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 535714
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-18-6-9-24(20(27)21-18)14-19(26)23-8-3-7-22(10-11-23)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-6,9,17H,3,7-8,10-14H2,(H,21,25,27)
• InChIKey: NJNWEIBFKLZPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.77986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4798977
• LogD (pH = 7.4): -0.7613837
• Log P: 0.27747017
• 摩尔折射率: 101.8291 cm^3
• 极化性: 38.698353 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3