1-[2-(dimethylamino)-6-(1H-1,2,3-triazole-5-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 427144
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)c1[nH]nnc1)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1[nH]nnc1)N(C)C
• InChI: InChI=1S/C17H24N8O2/c1-23(2)17-19-13-5-8-25(16(27)14-9-18-22-21-14)10-12(13)15(20-17)24-6-3-11(26)4-7-24/h9,11,26H,3-8,10H2,1-2H3,(H,18,21,22)
• InChIKey: OTUAVGBSYASZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(1H-1,2,3-triazole-5-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(3H-1,2,3-triazole-4-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(1H-1,2,3-triazol-5-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Log P: -0.8074627
• 摩尔折射率: 103.7014 cm^3
• 极化性: 36.85799 Å^3
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 5.8287363
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.99966526
• LogD (pH = 7.4): -1.3617628

Provided by Chembridge

• Log P: -0.78
• LOG S: -2.56
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2