5-{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: 787851
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-18(12-16-13-21-20(27)22-19(16)26)24-7-3-6-23(8-9-24)17-10-14-4-1-2-5-15(14)11-17/h1-2,4-5,13,17H,3,6-12H2,(H2,21,22,26,27)
• InChIKey: MQXFXJGPSZDMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{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: 5-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{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: 9.718192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7050354
• LogD (pH = 7.4): -1.003857
• Log P: 0.06333709
• 摩尔折射率: 101.4713 cm^3
• 极化性: 38.698353 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3