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

• ChemBase编号: 347516
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1c(nc2c(c1NCCCn1ncnc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1cncn1)N(C)C
• InChI: InChI=1S/C16H24N8O/c1-12(25)23-8-5-13-14(9-23)20-16(22(2)3)21-15(13)18-6-4-7-24-11-17-10-19-24/h10-11H,4-9H2,1-3H3,(H,18,20,21)
• InChIKey: ZNWRQCRTQKYPJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.946526
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7947848
• LogD (pH = 7.4): -0.21962723
• Log P: -0.20352648
• 摩尔折射率: 110.2374 cm^3
• 极化性: 35.19709 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6