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

• ChemBase编号: 442320
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CC1N(CCN(C1)C)C)CC2
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C19H30N6O2/c1-22-5-6-23(2)15(12-22)11-18(26)25-4-3-16-17(13-25)20-14-21-19(16)24-7-9-27-10-8-24/h14-15H,3-13H2,1-2H3
• InChIKey: BLKLYGRYAXHOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(1,4-dimethylpiperazin-2-yl)acetyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.027479
• LogD (pH = 7.4): -1.2601993
• Log P: -0.14121424
• 摩尔折射率: 105.9889 cm^3
• 极化性: 40.07616 Å^3
• 极化表面积: 65.04 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: 6
• 质子供体: 0
• Log P: -1.34
• LOG S: -2.09
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3