N-[1-(1H-indol-5-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 441876
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2cc3c([nH]cc3)cc2)C)ncc1
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)Nc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22N6/c1-12(15-5-6-17-16(11-15)7-9-21-17)23-20-22-10-8-18(24-20)19-13(2)25-26(4)14(19)3/h5-12,21H,1-4H3,(H,22,23,24)
• InChIKey: NUNUSKBCFWZLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2298198
• LogD (pH = 7.4): 3.232937
• Log P: 3.232977
• 摩尔折射率: 116.3888 cm^3
• 极化性: 41.26504 Å^3
• 极化表面积: 71.42 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: 2.6
• LOG S: -3.95
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4