N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 673113
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CNC(=O)c2ncncc2)CC1
• Canonical SMILES: O=C(c1ccncn1)NCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c25-20(19-5-8-21-14-23-19)22-13-15-6-9-24(10-7-15)18-11-16-3-1-2-4-17(16)12-18/h1-5,8,14-15,18H,6-7,9-13H2,(H,22,25)
• InChIKey: DBVJXUDZFFXDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}pyrimidine-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.869284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.302885
• LogD (pH = 7.4): -0.11633921
• Log P: 2.1100988
• 摩尔折射率: 98.9419 cm^3
• 极化性: 37.45951 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4