1-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 843919
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(ccc1)CCN)CC2
• Canonical SMILES: NCCc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)19(26)21-12-17-11-18-14-24(8-9-25(18)22-17)13-16-5-3-4-15(10-16)6-7-20/h3-5,10-11H,6-9,12-14,20H2,1-2H3,(H,21,26)
• InChIKey: GFTPVKZEEVALTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2028317
• LogD (pH = 7.4): -2.0908256
• Log P: 0.36977512
• 摩尔折射率: 115.1187 cm^3
• 极化性: 39.645893 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6