N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine

• ChemBase编号: 382559
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1c(nc(cc1NCc1cc(c(nc1)C)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCc2cnc(c(c2)C)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4/c1-13-9-16(11-20-15(13)3)12-21-18-10-14(2)22-19(23-18)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,21,22,23)
• InChIKey: ZRKHHLOJTYMOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine
• IUPAC传统名: N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine
• 别名: N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.035034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.596403
• LogD (pH = 7.4): 3.9287627
• Log P: 3.9743865
• 摩尔折射率: 105.3206 cm^3
• 极化性: 35.81227 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 4.0
• LOG S: -3.53
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4