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

• ChemBase编号: 730247
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1c(nc2c(c1NCCn1nnc(c1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCn1nnc(c1)C)N(C)C
• InChI: InChI=1S/C16H24N8O/c1-11-9-24(21-20-11)8-6-17-15-13-5-7-23(12(2)25)10-14(13)18-16(19-15)22(3)4/h9H,5-8,10H2,1-4H3,(H,17,18,19)
• InChIKey: VHQSUXIGRHZMAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.225111
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40734738
• LogD (pH = 7.4): 0.15793733
• Log P: 0.17352775
• 摩尔折射率: 109.1464 cm^3
• 极化性: 35.12872 Å^3
• 极化表面积: 92.07 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: 1.2
• LOG S: -2.74
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5