N-[(2,3-dimethoxyphenyl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 766384
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1c(ncnc1NCc1c(c(OC)ccc1)OC)C1CCNCC1
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C18H24N4O2/c1-23-16-5-3-4-14(18(16)24-2)11-20-17-10-15(21-12-22-17)13-6-8-19-9-7-13/h3-5,10,12-13,19H,6-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: NFXKWDZRBDQNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.793692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4675983
• LogD (pH = 7.4): -0.709893
• Log P: 1.7610497
• 摩尔折射率: 95.7917 cm^3
• 极化性: 36.069416 Å^3
• 极化表面积: 68.3 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.13
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 6