2-methyl-4-{pyrazolo[1,5-a]pyridin-7-yl}-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 470879
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c1(n2c(ccn2)ccc1)c1c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1cccc2n1ncc2
• InChI: InChI=1S/C15H14N4/c1-10-17-13-6-3-5-12(13)15(18-10)14-7-2-4-11-8-9-16-19(11)14/h2,4,7-9H,3,5-6H2,1H3
• InChIKey: UOCNDQHLTQEPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{pyrazolo[1,5-a]pyridin-7-yl}-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 2-methyl-4-{pyrazolo[1,5-a]pyridin-7-yl}-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 2-methyl-4-pyrazolo[1,5-a]pyridin-7-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0037644
• LogD (pH = 7.4): 3.0048776
• Log P: 3.0048916
• 摩尔折射率: 84.3657 cm^3
• 极化性: 29.555984 Å^3
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.11
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 1