2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase编号: 431534
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(c3c(nc(cc3)C)C)ccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H24N6/c1-13-5-6-18(16(4)22-13)19-7-9-21-20(23-19)25-10-8-17(12-25)26-15(3)11-14(2)24-26/h5-7,9,11,17H,8,10,12H2,1-4H3
• InChIKey: YWWZJABPVSBGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-4-(2,6-dimethyl-3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9324642
• LogD (pH = 7.4): 2.411997
• Log P: 2.4234233
• 摩尔折射率: 114.1874 cm^3
• 极化性: 39.752 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.8
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3