1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 657498
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O/c1-15-12-16(2)26(22-15)17-4-7-25(13-17)18(27)14-23-8-10-24(11-9-23)19-20-5-3-6-21-19/h3,5-6,12,17H,4,7-11,13-14H2,1-2H3
• InChIKey: LJAMJWPDAFJFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -3.53
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.92

JChem

• 摩尔折射率: 116.1474 cm^3
• 极化性: 39.313267 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34200382
• LogD (pH = 7.4): 0.29218957
• Log P: 0.31079203