N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine

• ChemBase编号: 694639
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(nc(cc1NC(c1ncccc1)COC)C)c1ccccc1
• Canonical SMILES: COCC(c1ccccn1)Nc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-14-12-18(23-19(21-14)15-8-4-3-5-9-15)22-17(13-24-2)16-10-6-7-11-20-16/h3-12,17H,13H2,1-2H3,(H,21,22,23)
• InChIKey: PGBWJORLXWOYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-6-methyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.867697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7112577
• LogD (pH = 7.4): 3.4617422
• Log P: 3.4886081
• 摩尔折射率: 105.9545 cm^3
• 极化性: 36.634686 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.72
• LOG S: -2.56
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6