2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 845225
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(C(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-10-14(2)25(22-13)15(3)19(26)24-5-4-16-17(11-24)20-12-21-18(16)23-6-8-27-9-7-23/h10,12,15H,4-9,11H2,1-3H3
• InChIKey: GCTYRMUYFQRNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80633205
• LogD (pH = 7.4): 0.8252727
• Log P: 0.82551855
• 摩尔折射率: 114.7776 cm^3
• 极化性: 38.489048 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3