N4-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 400152
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1c(noc1C(Nc1nc(nc2c1CCNC2)N)C)c1ncccc1
• Canonical SMILES: Nc1nc(NC(c2onc(n2)c2ccccn2)C)c2c(n1)CNCC2
• InChI: InChI=1S/C16H18N8O/c1-9(15-22-14(24-25-15)11-4-2-3-6-19-11)20-13-10-5-7-18-8-12(10)21-16(17)23-13/h2-4,6,9,18H,5,7-8H2,1H3,(H3,17,20,21,23)
• InChIKey: ZIDSNDBJEIXCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.090147
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.86288756
• LogD (pH = 7.4): 0.8757724
• Log P: 1.4897736
• 摩尔折射率: 105.8432 cm^3
• 极化性: 34.857906 Å^3
• 极化表面积: 127.67 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: 7
• 质子供体: 4
• Log P: -1.18
• LOG S: -0.96
• 极化表面积: 126.28 Å^2
• 可自由旋转的化学键: 4