2-({2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 382088
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)Cc1nn2c(c1)CN(C(=O)NCCC)CC2
• Canonical SMILES: CCCNC(=O)N1CCn2c(C1)cc(n2)CN1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H25N7O2/c1-3-4-19-18(27)24-5-6-25-14(9-24)7-13(22-25)8-23-10-15-16(11-23)20-12(2)21-17(15)26/h7H,3-6,8-11H2,1-2H3,(H,19,27)(H,20,21,26)
• InChIKey: KLXNOSRUBQHDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-N-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]-N-propyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.189603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2045231
• LogD (pH = 7.4): -1.0996007
• Log P: -1.0917851
• 摩尔折射率: 112.872 cm^3
• 极化性: 38.179276 Å^3
• 极化表面积: 94.86 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: -0.16
• LOG S: -3.08
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4