3-(3-methylcinnolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 856676
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C21H23N5O2/c1-15-12-18-19(8-4-9-20(18)25-24-15)23-21(27)26(14-17-7-5-11-28-17)13-16-6-2-3-10-22-16/h2-4,6,8-10,12,17H,5,7,11,13-14H2,1H3,(H,23,27)
• InChIKey: RAMIJROUUMHXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylcinnolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(3-methylcinnolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(3-methylcinnolin-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.4903755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6203623
• LogD (pH = 7.4): 1.6406126
• Log P: 1.6408793
• 摩尔折射率: 107.9554 cm^3
• 极化性: 41.70118 Å^3
• 极化表面积: 80.24 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: 0.47
• LOG S: -1.05
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5