6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 543039
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17-12-16(20-19(26)21-17)18(25)23-7-3-6-22(8-9-23)15-10-13-4-1-2-5-14(13)11-15/h1-2,4-5,12,15H,3,6-11H2,(H2,20,21,24,26)
• InChIKey: VXSHYXJLOCAYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.02198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5347593
• LogD (pH = 7.4): -0.82321817
• Log P: -0.110873476
• 摩尔折射率: 98.1531 cm^3
• 极化性: 36.862217 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2