N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 502718
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(cc(nc1)COC)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: COCc1ncnc(c1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H19N3O2/c1-20-10-14-8-16(19-11-18-14)17-9-12-4-5-15-13(7-12)3-2-6-21-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18,19)
• InChIKey: WADRDYFJPJFXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.547592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1103287
• LogD (pH = 7.4): 2.1252847
• Log P: 2.1254787
• 摩尔折射率: 83.2609 cm^3
• 极化性: 30.872353 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.79
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5