1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-3-ethylurea

• ChemBase编号: 612238
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(c(cnc1c1ccc(NC(=O)NCC)cc1)C)N(C)C
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H21N5O/c1-5-17-16(22)19-13-8-6-12(7-9-13)14-18-10-11(2)15(20-14)21(3)4/h6-10H,5H2,1-4H3,(H2,17,19,22)
• InChIKey: YDYRMTIPAATJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-3-ethylurea
• IUPAC传统名: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-3-ethylurea
• 别名: N-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 13.05454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1500576
• LogD (pH = 7.4): 3.3679948
• Log P: 3.3716402
• 摩尔折射率: 101.1017 cm^3
• 极化性: 33.248344 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4