6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 435845
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(nc(cc1NC)CC1Cc2c(OC1)cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cc(NC)nc(n1)N
• InChI: InChI=1S/C16H20N4O2/c1-18-15-7-12(19-16(17)20-15)6-10-5-11-3-4-13(21-2)8-14(11)22-9-10/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,17,18,19,20)
• InChIKey: BWVZHSVWXGZJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• 别名: 6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.011482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1407372
• LogD (pH = 7.4): 1.346272
• Log P: 1.9532073
• 摩尔折射率: 87.4568 cm^3
• 极化性: 31.933765 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: 3.01
• LOG S: -3.96
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4