1-[2-(dimethylamino)-4-({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 533831
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(c1nc(no1)C(C)C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(c1onc(n1)C(C)C)C)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-10(2)15-21-17(27-23-15)11(3)19-16-13-7-8-25(12(4)26)9-14(13)20-18(22-16)24(5)6/h10-11H,7-9H2,1-6H3,(H,19,20,22)
• InChIKey: QRIMPUCNPRYJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.554337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8595263
• LogD (pH = 7.4): 2.3699062
• Log P: 2.3828692
• 摩尔折射率: 106.0809 cm^3
• 极化性: 38.072807 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5