2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 688078
• 分子式: C19H28FN7
• 平均质量: 373.4709232
• 单一同位素质量: 373.23902215
• SMILES: n1c(N2CCN(Cc3c(nn(c3)CC)C)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCN(CC1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C19H28FN7/c1-3-27-14-16(15(2)23-27)13-24-8-10-26(11-9-24)19-21-12-17(20)18(22-19)25-6-4-5-7-25/h12,14H,3-11,13H2,1-2H3
• InChIKey: CXOOKQOAQUERTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 2-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl}-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-fluoro-4-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2156763
• LogD (pH = 7.4): 2.4710424
• Log P: 2.575197
• 摩尔折射率: 118.5026 cm^3
• 极化性: 38.908455 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.67
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5