N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 525134
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C21H26N6/c1-4-27-16(3)20(15(2)25-27)18-9-11-22-21(24-18)23-12-14-26-13-10-17-7-5-6-8-19(17)26/h5-9,11H,4,10,12-14H2,1-3H3,(H,22,23,24)
• InChIKey: ZVCKHBAXJXQDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.096671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.29285
• LogD (pH = 7.4): 3.2995422
• Log P: 3.299628
• 摩尔折射率: 122.8467 cm^3
• 极化性: 41.88082 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6