8-methoxy-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 566032
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: O1c2c(CC(NCc3cnc(nc3)SC)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnc(nc1)SC
• InChI: InChI=1S/C16H19N3O2S/c1-20-14-5-3-4-12-6-13(10-21-15(12)14)17-7-11-8-18-16(22-2)19-9-11/h3-5,8-9,13,17H,6-7,10H2,1-2H3
• InChIKey: BREOQCSDQBYEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){[2-(methylthio)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3143929
• LogD (pH = 7.4): 1.3538827
• Log P: 2.5011213
• 摩尔折射率: 88.6704 cm^3
• 极化性: 34.329002 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.15
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 3