N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 754588
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccncc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H19N5O/c1-25(14-17-12-16-4-2-3-5-19(16)27-17)21-13-18(15-6-9-22-10-7-15)24-20-8-11-23-26(20)21/h2-11,13,17H,12,14H2,1H3
• InChIKey: UDFWKTDPJKUWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4001656
• LogD (pH = 7.4): 3.409298
• Log P: 3.409416
• 摩尔折射率: 113.5948 cm^3
• 极化性: 40.41925 Å^3
• 极化表面积: 55.55 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: 2.95
• LOG S: -4.33
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4