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

• ChemBase编号: 600021
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(nc(cc1OC)CC1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cc(nc(n1)N)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O3/c1-20-13-5-3-4-11-6-10(9-22-15(11)13)7-12-8-14(21-2)19-16(17)18-12/h3-5,8,10H,6-7,9H2,1-2H3,(H2,17,18,19)
• InChIKey: PLAQTNVKOHEIRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.306032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.048621
• LogD (pH = 7.4): 2.3179247
• Log P: 2.322758
• 摩尔折射率: 83.7262 cm^3
• 极化性: 31.488785 Å^3
• 极化表面积: 79.49 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: 2.99
• LOG S: -3.95
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 4