N-[(5-methoxy-1H-indol-2-yl)methyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 601477
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(nc(nc2NCc2[nH]c3c(c2)cc(cc3)OC)C)oc(n1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C17H17N5O2/c1-9-19-16(15-17(20-9)24-10(2)21-15)18-8-12-6-11-7-13(23-3)4-5-14(11)22-12/h4-7,22H,8H2,1-3H3,(H,18,19,20)
• InChIKey: MWTDKZRDWKNIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.811745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3067415
• LogD (pH = 7.4): 2.3067486
• Log P: 2.3067486
• 摩尔折射率: 90.9522 cm^3
• 极化性: 35.196304 Å^3
• 极化表面积: 88.86 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: 2
• Log P: 2.5
• LOG S: -4.81
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 4