N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 506870
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(nccc1N)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nccc(n1)N
• InChI: InChI=1S/C15H18N4O2/c1-20-12-3-2-11-6-10(9-21-13(11)7-12)8-18-15-17-5-4-14(16)19-15/h2-5,7,10H,6,8-9H2,1H3,(H3,16,17,18,19)
• InChIKey: APAOKMUCNLNZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.859348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27034
• LogD (pH = 7.4): 1.3336015
• Log P: 1.5976197
• 摩尔折射率: 82.8112 cm^3
• 极化性: 30.17348 Å^3
• 极化表面积: 82.29 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.21
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4