3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase编号: 704506
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(Cc2cc(NC(=O)NCc3nc(cc(n3)C)C)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H29N5O/c1-15-11-16(2)24-20(23-15)13-22-21(27)25-19-9-6-8-18(12-19)14-26-10-5-4-7-17(26)3/h6,8-9,11-12,17H,4-5,7,10,13-14H2,1-3H3,(H2,22,25,27)
• InChIKey: JQMRYDLGSNSCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.448449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1937543
• LogD (pH = 7.4): 1.4619689
• Log P: 3.0733976
• 摩尔折射率: 109.5685 cm^3
• 极化性: 41.35818 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5