2-(1-methyl-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: 615979
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H25N5O2/c1-25-13-16(17-4-2-3-5-20(17)25)12-21(28)27-7-6-18-19(14-27)23-15-24-22(18)26-8-10-29-11-9-26/h2-5,13,15H,6-12,14H2,1H3
• InChIKey: NGOZRZQVOJRPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9633332
• LogD (pH = 7.4): 1.9799497
• Log P: 1.9801657
• 摩尔折射率: 112.8453 cm^3
• 极化性: 43.23792 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.06
• LOG S: -2.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3