3-{methyl[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,2-diol

• ChemBase编号: 363422
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1c(C)cccc1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ncc(c(n1)c1ccc(cc1)C)c1ccccc1C)C)O
• InChI: InChI=1S/C22H25N3O2/c1-15-8-10-17(11-9-15)21-20(19-7-5-4-6-16(19)2)12-23-22(24-21)25(3)13-18(27)14-26/h4-12,18,26-27H,13-14H2,1-3H3
• InChIKey: KZWHTRJUMXNEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,2-diol
• IUPAC传统名: 3-{methyl[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,2-diol
• 别名: 3-{methyl[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.98274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2188845
• LogD (pH = 7.4): 4.2232165
• Log P: 4.2232723
• 摩尔折射率: 109.3345 cm^3
• 极化性: 43.78248 Å^3
• 极化表面积: 69.48 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: 3.67
• LOG S: -4.98
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6