1-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 552011
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Nc1n(ncc1)C(C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-5-23-10-14-13(17(23)25)8-12(16(21-14)27-4)9-19-18(26)22-15-6-7-20-24(15)11(2)3/h6-8,11H,5,9-10H2,1-4H3,(H2,19,22,26)
• InChIKey: JRWJCENAMISGEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(2-isopropylpyrazol-3-yl)urea
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-N'-(1-isopropyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.220888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82264227
• LogD (pH = 7.4): 0.82270586
• Log P: 0.8227073
• 摩尔折射率: 112.7037 cm^3
• 极化性: 37.510197 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.7
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6