2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 525065
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c12n(ncc1CN1C(c3nc4c(n3C)cccc4)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N6/c1-14-11-15(2)27-20(23-14)16(12-22-27)13-26-10-6-9-19(26)21-24-17-7-4-5-8-18(17)25(21)3/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3
• InChIKey: OYFNURDDJKYFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 5,7-dimethyl-3-{[2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3639461
• LogD (pH = 7.4): 2.7110755
• Log P: 2.8506284
• 摩尔折射率: 117.0906 cm^3
• 极化性: 41.60522 Å^3
• 极化表面积: 51.25 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: 2.64
• LOG S: -4.18
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3