N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 448147
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(noc1CNc1c2c(ncn1)CNCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C18H20N6O3/c1-25-14-4-3-11(7-15(14)26-2)17-23-16(27-24-17)9-20-18-12-5-6-19-8-13(12)21-10-22-18/h3-4,7,10,19H,5-6,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: XHDZIMPRWHHVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.375153
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.76494724
• LogD (pH = 7.4): 0.96326256
• Log P: 1.5333179
• 摩尔折射率: 112.1582 cm^3
• 极化性: 37.804947 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.35
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 6