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

• ChemBase编号: 672855
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H23N7O/c1-11(25)19-9-12-8-13-10-23(6-7-24(13)22-12)17-20-15-5-3-4-14(15)16(18-2)21-17/h8H,3-7,9-10H2,1-2H3,(H,19,25)(H,18,20,21)
• InChIKey: KBJYRXMPPJVPSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.804638
• LogD (pH = 7.4): 0.4990917
• Log P: 0.7122988
• 摩尔折射率: 108.8811 cm^3
• 极化性: 35.178856 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4