N-[3-(1H-imidazol-1-yl)propyl]-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 761803
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C20H21N7O/c1-16-18(13-23-19-5-8-24-27(16)19)20(28)26(14-17-3-6-21-7-4-17)11-2-10-25-12-9-22-15-25/h3-9,12-13,15H,2,10-11,14H2,1H3
• InChIKey: OEQCAUFJVOPIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-7-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Log P: 0.6242137
• 摩尔折射率: 117.0567 cm^3
• 极化性: 39.465263 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.018261371
• LogD (pH = 7.4): 0.5539285

Provided by Chembridge

• Log P: 0.06
• LOG S: -2.0
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0