4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

• ChemBase编号: 850127
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(N2CCN(C(=O)Nc3cc4c(C(=O)CC4)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H21N5O3/c1-27-17-6-7-20-18(22-17)23-8-10-24(11-9-23)19(26)21-14-3-4-15-13(12-14)2-5-16(15)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,26)
• InChIKey: VIUYVXPEVZAISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
• 别名: 4-(4-methoxypyrimidin-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.807755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.071
• LogD (pH = 7.4): 2.1177409
• Log P: 2.1183746
• 摩尔折射率: 102.9944 cm^3
• 极化性: 37.490654 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3