3-methyl-1-(3-methylcinnolin-5-yl)-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 443817
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(scc1CN(C(=O)Nc1c2c(nnc(c2)C)ccc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C18H21N5OS/c1-11(2)17-19-13(10-25-17)9-23(4)18(24)20-15-6-5-7-16-14(15)8-12(3)21-22-16/h5-8,10-11H,9H2,1-4H3,(H,20,24)
• InChIKey: NSVRUVVRUQEBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-methylcinnolin-5-yl)-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 3-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.52219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.461863
• LogD (pH = 7.4): 2.4652953
• Log P: 2.4653423
• 摩尔折射率: 100.7081 cm^3
• 极化性: 38.48613 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: -3.21
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4