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

• ChemBase编号: 763483
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCN1CCc2c1cccc2)C)C
• InChI: InChI=1S/C20H24N6/c1-14-19(15(2)25(3)24-14)17-8-10-21-20(23-17)22-11-13-26-12-9-16-6-4-5-7-18(16)26/h4-8,10H,9,11-13H2,1-3H3,(H,21,22,23)
• InChIKey: JYUSQMDAZMKODS-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-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(2,3-dihydro-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: 15.096739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9359655
• LogD (pH = 7.4): 2.9427333
• Log P: 2.94282
• 摩尔折射率: 118.0981 cm^3
• 极化性: 40.03601 Å^3
• 极化表面积: 58.87 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: 3.22
• LOG S: -4.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5