4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 776175
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(N2C(c3ncccc3)CCC2)nc(c2cn(nc2)c2cc(ccc2)C)ccn1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C23H22N6/c1-17-6-4-7-19(14-17)29-16-18(15-26-29)20-10-12-25-23(27-20)28-13-5-9-22(28)21-8-2-3-11-24-21/h2-4,6-8,10-12,14-16,22H,5,9,13H2,1H3
• InChIKey: MVKHCIHKKRXYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-[1-(3-methylphenyl)pyrazol-4-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[2-(2-pyridinyl)-1-pyrrolidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.659443
• LogD (pH = 7.4): 4.6747093
• Log P: 4.674907
• 摩尔折射率: 114.4838 cm^3
• 极化性: 44.8602 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.39
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4