N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 497353
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)NCc2nc(cc(n2)C)O)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: Cc1nc(CNC(=O)C2(Cc3c(C2)cccc3)N2CCCCC2)nc(c1)O
• InChI: InChI=1S/C21H26N4O2/c1-15-11-19(26)24-18(23-15)14-22-20(27)21(25-9-5-2-6-10-25)12-16-7-3-4-8-17(16)13-21/h3-4,7-8,11H,2,5-6,9-10,12-14H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: AXCCYOOZMYIIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(4-hydroxy-6-methyl-2-pyrimidinyl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.832063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44265354
• LogD (pH = 7.4): 2.2117748
• Log P: 2.8818023
• 摩尔折射率: 104.9943 cm^3
• 极化性: 40.190624 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.99
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4