N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 512672
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C19H26N4O/c1-13(16-5-4-6-17(11-16)24-3)21-19-12-18(22-14(2)23-19)15-7-9-20-10-8-15/h4-6,11-13,15,20H,7-10H2,1-3H3,(H,21,22,23)/t13-/m1/s1
• InChIKey: ZYIAYTJBCIFLQZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.96
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.79

JChem

• 摩尔折射率: 98.3717 cm^3
• 极化性: 37.159943 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.628492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56395835
• LogD (pH = 7.4): 0.39657226
• Log P: 2.8949194