N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 540155
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12C(Nc3nc(c4cnccc4)ccn3)CC(Oc1ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)C(Nc1nccc(n1)c1cccnc1)CC(O2)(C)C
• InChI: InChI=1S/C21H22N4O2/c1-21(2)12-18(16-11-15(26-3)6-7-19(16)27-21)25-20-23-10-8-17(24-20)14-5-4-9-22-13-14/h4-11,13,18H,12H2,1-3H3,(H,23,24,25)
• InChIKey: IQTCNJWHEIYBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.887919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.045185
• LogD (pH = 7.4): 3.0708504
• Log P: 3.071187
• 摩尔折射率: 104.632 cm^3
• 极化性: 41.003128 Å^3
• 极化表面积: 69.16 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: 1
• Log P: 3.62
• LOG S: -5.04
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 4