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

• ChemBase编号: 533785
• 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(N2C(Cc3cnccc3)CCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCCC1Cc1cccnc1)C)C
• InChI: InChI=1S/C20H24N6/c1-14-19(15(2)25(3)24-14)18-8-10-22-20(23-18)26-11-5-7-17(26)12-16-6-4-9-21-13-16/h4,6,8-10,13,17H,5,7,11-12H2,1-3H3
• InChIKey: LHGUYJQPECLUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6349673
• LogD (pH = 7.4): 2.8847306
• Log P: 2.889459
• 摩尔折射率: 114.9276 cm^3
• 极化性: 39.835327 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: 2.17
• LOG S: -2.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4