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

• ChemBase编号: 741257
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C17H19N7O2/c1-25-10-15-22-14(24-26-15)9-20-16-11-5-7-18-8-13(11)21-17(23-16)12-4-2-3-6-19-12/h2-4,6,18H,5,7-10H2,1H3,(H,20,21,23)
• InChIKey: ABLNOJMSLVXXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.451887
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0809675
• LogD (pH = 7.4): 0.6737894
• Log P: 1.4494592
• 摩尔折射率: 107.7807 cm^3
• 极化性: 36.248116 Å^3
• 极化表面积: 110.88 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: -1.11
• LOG S: -1.13
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 6