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

• ChemBase编号: 582487
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(n(nc1C)CCCNc1c2c(nc(n1)C)CN(C(=O)C)CC2)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C17H25N7O/c1-11-20-16-10-23(14(4)25)9-6-15(16)17(21-11)18-7-5-8-24-13(3)19-12(2)22-24/h5-10H2,1-4H3,(H,18,20,21)
• InChIKey: YEXLWRNVLNCETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.844263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24879934
• LogD (pH = 7.4): 0.4629091
• Log P: 0.46645525
• 摩尔折射率: 109.5523 cm^3
• 极化性: 35.647625 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5