N-{1-[(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 569622
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12n(nc(c1)CN1CC(NC(=O)C)CC1)CCN(c1c3c(ncn1)CCC3)C2
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1nn2c(c1)CN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H27N7O/c1-14(28)23-15-5-6-25(10-15)11-16-9-17-12-26(7-8-27(17)24-16)20-18-3-2-4-19(18)21-13-22-20/h9,13,15H,2-8,10-12H2,1H3,(H,23,28)
• InChIKey: BIQJQTPYVKAUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.329218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.879369
• LogD (pH = 7.4): 0.4607252
• Log P: 0.52758104
• 摩尔折射率: 119.327 cm^3
• 极化性: 40.342762 Å^3
• 极化表面积: 79.18 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: -0.94
• LOG S: -2.49
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4