2-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 733735
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)CCC3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1ncnc2c1CCC2)N(C)C
• InChI: InChI=1S/C17H23N7O/c1-22(2)17(25)23-6-7-24-13(10-23)8-12(21-24)9-18-16-14-4-3-5-15(14)19-11-20-16/h8,11H,3-7,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: SEXTUOROUVAOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 18.204151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.093060784
• LogD (pH = 7.4): 0.25596356
• Log P: 0.26295155
• 摩尔折射率: 107.8733 cm^3
• 极化性: 35.2541 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3