5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 859129
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cnc(nc2)c2ccncc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-13-9-14(2)25(23-13)17-5-8-24(12-17)19(26)16-10-21-18(22-11-16)15-3-6-20-7-4-15/h3-4,6-7,9-11,17H,5,8,12H2,1-2H3
• InChIKey: NOLQLZAARPLAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8633762
• LogD (pH = 7.4): 0.8680295
• Log P: 0.868089
• 摩尔折射率: 120.1485 cm^3
• 极化性: 37.321808 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.25
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3