1-(3-methylcinnolin-5-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 653511
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c2c(nnc(c2)C)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H19N5O3S/c1-10-9-11-12(5-4-6-13(11)18-17-10)16-14(20)15-7-8-19(2)23(3,21)22/h4-6,9H,7-8H2,1-3H3,(H2,15,16,20)
• InChIKey: QNROHUJBQHMGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylcinnolin-5-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(3-methylcinnolin-5-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-methyl-N-[2-({[(3-methylcinnolin-5-yl)amino]carbonyl}amino)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.667354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8519785
• LogD (pH = 7.4): -0.84911954
• Log P: -0.84908074
• 摩尔折射率: 88.7618 cm^3
• 极化性: 34.69949 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.14
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4