1-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 754403
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(nc(nc1)NCC1c2c(CCO1)cccc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-11-15(12(2)21)9-18-17(20-11)19-10-16-14-6-4-3-5-13(14)7-8-22-16/h3-6,9,16H,7-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: OUNGTIZQKJZVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.46

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.968102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6655104
• LogD (pH = 7.4): 1.6674457
• Log P: 1.6674705
• 摩尔折射率: 86.4923 cm^3
• 极化性: 32.021908 Å^3
• 极化表面积: 64.11 Å^2