N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 683868
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1cc(ncn1)C1CNCCC1)C
• Canonical SMILES: CN(c1ncnc(c1)C1CCCNC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H25N5/c1-14-16-7-3-4-8-17(16)24-19(14)12-25(2)20-10-18(22-13-23-20)15-6-5-9-21-11-15/h3-4,7-8,10,13,15,21,24H,5-6,9,11-12H2,1-2H3
• InChIKey: QCIJVJBCXOSHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.757483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1951873
• LogD (pH = 7.4): 1.1734015
• Log P: 3.39975
• 摩尔折射率: 102.9513 cm^3
• 极化性: 39.884327 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.33
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4