N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 852836
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C)c1cnccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H21N7O/c1-13-9-18(24-19(22-13)14-3-2-6-21-11-14)26-7-8-27-16(12-26)10-17(25-27)20(28)23-15-4-5-15/h2-3,6,9-11,15H,4-5,7-8,12H2,1H3,(H,23,28)
• InChIKey: AUBZUMJHPMYGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3759655
• LogD (pH = 7.4): 1.7916025
• Log P: 1.8006284
• 摩尔折射率: 127.5489 cm^3
• 极化性: 39.581158 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.11
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4