3,3-dimethyl-1-({5-[(2-phenylpyrimidin-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

• ChemBase编号: 640087
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C21H25N7O/c1-26(2)21(29)24-13-18-10-19-15-27(8-9-28(19)25-18)14-16-11-22-20(23-12-16)17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-15H2,1-2H3,(H,24,29)
• InChIKey: NOFPRWFMTWPIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(2-phenylpyrimidin-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[(2-phenylpyrimidin-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(2-phenylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.521137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0036160285
• LogD (pH = 7.4): 1.3370403
• Log P: 1.4699761
• 摩尔折射率: 133.9657 cm^3
• 极化性: 42.999935 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.65
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5