6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 563983
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12OCC(Cc1ccc(c2)OC)CNc1ncnc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1ncnc(c1)OC
• InChI: InChI=1S/C16H19N3O3/c1-20-13-4-3-12-5-11(9-22-14(12)6-13)8-17-15-7-16(21-2)19-10-18-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: MKJUKOCDTCVTDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.572649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.090383
• LogD (pH = 7.4): 2.1832209
• Log P: 2.1845458
• 摩尔折射率: 84.9415 cm^3
• 极化性: 31.558926 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.13
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 5