3-(6-chloro-2-methylpyridin-3-yl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase编号: 520845
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Clc1ccc(c(n1)C)NC(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C16H19ClN4O/c1-10-7-11(2)18-13(8-10)9-21(4)16(22)20-14-5-6-15(17)19-12(14)3/h5-8H,9H2,1-4H3,(H,20,22)
• InChIKey: NYXPCWADNWXDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloro-2-methylpyridin-3-yl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(6-chloro-2-methylpyridin-3-yl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.2837305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9392811
• LogD (pH = 7.4): 2.2887332
• Log P: 2.2957466
• 摩尔折射率: 89.258 cm^3
• 极化性: 33.21399 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3