N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 345152
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCn1c(C)cc2c1cccc2)C)C
• InChI: InChI=1S/C21H24N6/c1-14-13-17-7-5-6-8-19(17)27(14)12-11-23-21-22-10-9-18(24-21)20-15(2)25-26(4)16(20)3/h5-10,13H,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: ZPVHKHIMJODIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.962126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3134236
• LogD (pH = 7.4): 3.3168433
• Log P: 3.3168871
• 摩尔折射率: 121.4928 cm^3
• 极化性: 42.94985 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.03
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5