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

• ChemBase编号: 580585
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H28N8O/c1-4-5-19-17-20-9-14(10-21-17)12-25-6-7-26-16(13-25)8-15(23-26)11-22-18(27)24(2)3/h8-10H,4-7,11-13H2,1-3H3,(H,22,27)(H,19,20,21)
• InChIKey: ZXPIGUWXJFGDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-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-(propylamino)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• 别名: N,N-dimethyl-N'-[(5-{[2-(propylamino)pyrimidin-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: 14.541226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3600236
• LogD (pH = 7.4): -0.058871616
• Log P: 0.062729605
• 摩尔折射率: 117.967 cm^3
• 极化性: 39.412308 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.63
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7