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

• ChemBase编号: 443896
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N6O2/c1-13-15(14(2)23-22-13)3-4-18(26)25-6-5-16-17(11-25)20-12-21-19(16)24-7-9-27-10-8-24/h12H,3-11H2,1-2H3,(H,22,23)
• InChIKey: LBLFIMJETGUGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7171525
• LogD (pH = 7.4): 0.73715246
• Log P: 0.73741186
• 摩尔折射率: 104.8917 cm^3
• 极化性: 38.488384 Å^3
• 极化表面积: 87.24 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: 1
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4