N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 833689
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(N(Cc3cc(c(cc3)OC)OC)C(COC)C)ncnc2oc(n1)C
• Canonical SMILES: COCC(N(c1ncnc2c1nc(o2)C)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H24N4O4/c1-12(10-24-3)23(9-14-6-7-15(25-4)16(8-14)26-5)18-17-19(21-11-20-18)27-13(2)22-17/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: VSYPBBGDGVVRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3679335
• LogD (pH = 7.4): 2.3681111
• Log P: 2.3681133
• 摩尔折射率: 101.5241 cm^3
• 极化性: 38.83889 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.77
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 8