N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 551426
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1c(ncnc1)CCC)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H30N4O/c1-3-7-22-21(14-24-16-25-22)23(28)26(2)19-10-6-11-27(15-19)20-12-17-8-4-5-9-18(17)13-20/h4-5,8-9,14,16,19-20H,3,6-7,10-13,15H2,1-2H3
• InChIKey: XJKURQURVWPPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27796748
• LogD (pH = 7.4): 2.0123627
• Log P: 3.2212014
• 摩尔折射率: 112.9912 cm^3
• 极化性: 42.90547 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5