3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one

• ChemBase编号: 327318
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1Cc2c(c(ncn2)N(C)C)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H25N7O/c1-11(8-24-13(3)20-12(2)21-24)17(25)23-7-6-14-15(9-23)18-10-19-16(14)22(4)5/h10-11H,6-9H2,1-5H3
• InChIKey: WKQOPQYTBAJAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
• 别名: 7-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0341262
• LogD (pH = 7.4): 1.0556513
• Log P: 1.0559324
• 摩尔折射率: 108.9811 cm^3
• 极化性: 35.79901 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4