5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 676850
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c(nc(nc1C)N)C)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H23N7O2/c1-10-14(11(2)21-18(19)20-10)8-16(26)24-5-6-25-13(9-24)7-15(23-25)17(27)22-12-3-4-12/h7,12H,3-6,8-9H2,1-2H3,(H,22,27)(H2,19,20,21)
• InChIKey: NQNVKBKOPFEJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.165887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9041234
• LogD (pH = 7.4): -0.7356136
• Log P: -0.73296577
• 摩尔折射率: 111.7137 cm^3
• 极化性: 37.006233 Å^3
• 极化表面积: 119.03 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: 0.38
• LOG S: -2.22
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4