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

• ChemBase编号: 424221
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(11-15-12-22-18-4-2-1-3-16(15)18)26-6-5-17-19(13-26)23-14-24-21(17)25-7-9-28-10-8-25/h1-4,12,14,22H,5-11,13H2
• InChIKey: RIRYKMFVBSSKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-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-(1H-indol-3-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-(1H-indol-3-ylacetyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7396572
• LogD (pH = 7.4): 1.7562736
• Log P: 1.7564898
• 摩尔折射率: 107.9486 cm^3
• 极化性: 41.476852 Å^3
• 极化表面积: 74.35 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3