3-[(2-aminopyrimidin-5-yl)methyl]-1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-methylurea

• ChemBase编号: 392650
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CN(C1CCCCC1)Cc1ccccc1NC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C21H30N6O/c1-26(18-9-4-3-5-10-18)15-17-8-6-7-11-19(17)25-21(28)27(2)14-16-12-23-20(22)24-13-16/h6-8,11-13,18H,3-5,9-10,14-15H2,1-2H3,(H,25,28)(H2,22,23,24)
• InChIKey: AYULDBLYKAZBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-aminopyrimidin-5-yl)methyl]-1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-methylurea
• IUPAC传统名: 3-[(2-aminopyrimidin-5-yl)methyl]-1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-methylurea
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N'-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.952205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5997044
• LogD (pH = 7.4): 0.8524304
• Log P: 2.7162528
• 摩尔折射率: 114.8713 cm^3
• 极化性: 42.651783 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6