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

• ChemBase编号: 696212
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(nn2c(c1)CN(c1nc(c(cn1)C)N)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1ncc(c(n1)N)C)NCc1ccccn1
• InChI: InChI=1S/C18H20N8O/c1-12-9-22-18(23-16(12)19)25-6-7-26-14(11-25)8-15(24-26)17(27)21-10-13-4-2-3-5-20-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,27)(H2,19,22,23)
• InChIKey: HQQYCCSARFYIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(4-amino-5-methylpyrimidin-2-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: 13.901225
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.08405617
• LogD (pH = 7.4): 0.9585648
• Log P: 1.0647669
• 摩尔折射率: 114.1131 cm^3
• 极化性: 37.112217 Å^3
• 极化表面积: 114.85 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: 2
• Log P: 0.19
• LOG S: -2.03
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4