N-[(5-methoxy-1H-indol-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 544508
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C20H25N5O/c1-13-23-19(14-5-7-21-8-6-14)11-20(24-13)22-12-16-9-15-10-17(26-2)3-4-18(15)25-16/h3-4,9-11,14,21,25H,5-8,12H2,1-2H3,(H,22,23,24)
• InChIKey: FZMZQDGBZLHEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.984067
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.98265576
• LogD (pH = 7.4): -0.01920065
• Log P: 2.4792511
• 摩尔折射率: 104.9169 cm^3
• 极化性: 40.532402 Å^3
• 极化表面积: 74.86 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: 3
• Log P: 2.37
• LOG S: -2.78
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5