1-{2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 632561
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CNC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-22(2)18(25)19-10-16(24)23-9-8-14-15(11-23)21-17(20-14)12-4-6-13(26-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: DCHHTTSHXVWECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.804078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55013335
• LogD (pH = 7.4): -0.293269
• Log P: -0.2886507
• 摩尔折射率: 107.4404 cm^3
• 极化性: 37.49308 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4