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

• ChemBase编号: 317416
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CC(n3nc(cc3C)C)CC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N7/c1-5-9-26-16(4)18(12-22-26)19-6-8-21-20(23-19)25-10-7-17(13-25)27-15(3)11-14(2)24-27/h6,8,11-12,17H,5,7,9-10,13H2,1-4H3
• InChIKey: LVIRAAYPXXLTCP-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-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-4-(5-methyl-1-propyl-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): 2.8805344
• LogD (pH = 7.4): 2.8850493
• Log P: 2.885107
• 摩尔折射率: 130.487 cm^3
• 极化性: 41.13308 Å^3
• 极化表面积: 64.66 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: 2.14
• LOG S: -3.69
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5