3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol

• ChemBase编号: 835677
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(nccc1NC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CNc1ccnc(n1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C15H20N4O/c1-16-14-8-10-17-15(18-14)19(2)11-9-13(20)12-6-4-3-5-7-12/h3-8,10,13,20H,9,11H2,1-2H3,(H,16,17,18)
• InChIKey: JOQUDBCBTVHOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol
• 别名: 3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.44265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81461084
• LogD (pH = 7.4): 1.8875476
• Log P: 2.057899
• 摩尔折射率: 83.0447 cm^3
• 极化性: 30.228537 Å^3
• 极化表面积: 61.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.42
• 极化表面积: 61.28 Å^2