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

• ChemBase编号: 375956
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12c(nc(nc1CN(C(=O)C(Cn1ncnc1)C)CC2)C)N(C)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C16H23N7O/c1-11(7-23-10-17-9-18-23)16(24)22-6-5-13-14(8-22)19-12(2)20-15(13)21(3)4/h9-11H,5-8H2,1-4H3
• InChIKey: MIZFWQJNUQKTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N,N,2-trimethyl-7-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.6236134
• LogD (pH = 7.4): 0.814984
• Log P: 0.81806606
• 摩尔折射率: 104.5404 cm^3
• 极化性: 34.044594 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: -0.16
• LOG S: -2.77
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4