N-[2-(dimethylamino)ethyl]-5-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 664352
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C)NC)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCn2c(C1)cc(n2)C(=O)NCCN(C)C
• InChI: InChI=1S/C17H26N8O/c1-12-9-15(21-17(18-2)20-12)24-7-8-25-13(11-24)10-14(22-25)16(26)19-5-6-23(3)4/h9-10H,5-8,11H2,1-4H3,(H,19,26)(H,18,20,21)
• InChIKey: VILOZTXMVSNCHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044069
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2609577
• LogD (pH = 7.4): -1.2674066
• Log P: 0.41479173
• 摩尔折射率: 115.2424 cm^3
• 极化性: 37.304184 Å^3
• 极化表面积: 91.21 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: 2
• Log P: -1.77
• LOG S: -1.61
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6