5-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 371350
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C(C)C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H25N7O/c1-14(2)18-11-20(25-15(3)24-18)27-8-9-28-17(13-27)10-19(26-28)21(29)23-12-16-6-4-5-7-22-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,23,29)
• InChIKey: HHVIDQVZTUNTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4535025
• LogD (pH = 7.4): 2.5264125
• Log P: 2.592088
• 摩尔折射率: 122.8428 cm^3
• 极化性: 41.390503 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.63
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5