N-(2-methoxyethyl)-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 541207
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1C)ncc2)Cc1ccncc1
• InChI: InChI=1S/C17H19N5O2/c1-13-15(11-19-16-5-8-20-22(13)16)17(23)21(9-10-24-2)12-14-3-6-18-7-4-14/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: AYOBBMRQGCQTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5007129
• LogD (pH = 7.4): 0.6087315
• Log P: 0.61035156
• 摩尔折射率: 101.2943 cm^3
• 极化性: 33.75843 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.57
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6