N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 778401
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)NC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Nc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-22-17(14-6-8-21-9-7-14)11-19(23-13)24-16-10-15-4-3-5-18(25-2)20(15)26-12-16/h3-5,11,14,16,21H,6-10,12H2,1-2H3,(H,22,23,24)
• InChIKey: OACPQSBGAHCLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.333397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0119228
• LogD (pH = 7.4): -0.048623104
• Log P: 2.449825
• 摩尔折射率: 102.8723 cm^3
• 极化性: 38.874012 Å^3
• 极化表面积: 68.3 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: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.03
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4