1-methyl-3-(3-methylcinnolin-5-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 847937
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(Nc1c2c(nnc(c2)C)ccc1)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: CC(N(C(=O)Nc1cccc2c1cc(C)nn2)C)Cc1ncccc1C
• InChI: InChI=1S/C20H23N5O/c1-13-7-6-10-21-19(13)12-15(3)25(4)20(26)22-17-8-5-9-18-16(17)11-14(2)23-24-18/h5-11,15H,12H2,1-4H3,(H,22,26)
• InChIKey: GAFXZUCNLGFWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-methylcinnolin-5-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 1-methyl-3-(3-methylcinnolin-5-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N-methyl-N'-(3-methylcinnolin-5-yl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.536162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.257197
• LogD (pH = 7.4): 2.3873453
• Log P: 2.3892994
• 摩尔折射率: 103.8601 cm^3
• 极化性: 39.832172 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.66
• LOG S: -1.87
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4