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

• ChemBase编号: 616940
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)24-11-7-17-18(13-24)22-19(15-5-8-21-9-6-15)23-20(17)25-10-3-4-16(12-25)27-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
• InChIKey: ORBMPBAIQUCHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxypiperidin-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-methoxypiperidin-1-yl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(3-methoxypiperidin-1-yl)-2-pyridin-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): 1.7221231
• LogD (pH = 7.4): 1.7455419
• Log P: 1.7458482
• 摩尔折射率: 114.5746 cm^3
• 极化性: 39.750717 Å^3
• 极化表面积: 71.45 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: 0.11
• LOG S: -3.28
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3