4-[7-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 477552
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-25-14(3)17(13(2)22-25)19(26)24-6-5-15-16(11-24)20-12-21-18(15)23-7-9-27-10-8-23/h12H,4-11H2,1-3H3
• InChIKey: QRDZHWMHXBIUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-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): 0.7758866
• LogD (pH = 7.4): 0.79294014
• Log P: 0.7931618
• 摩尔折射率: 116.2039 cm^3
• 极化性: 38.207413 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: -0.46
• LOG S: -2.82
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3