8-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinoline

• ChemBase编号: 488776
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(c1c2ncccc2ccc1)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H21N5O2/c27-21(17-5-1-3-15-4-2-7-22-19(15)17)26-8-6-16-18(13-26)23-14-24-20(16)25-9-11-28-12-10-25/h1-5,7,14H,6,8-13H2
• InChIKey: XLRDSBIJPAFNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinoline
• IUPAC传统名: 8-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinoline
• 别名: 4-morpholin-4-yl-7-(quinolin-8-ylcarbonyl)-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): 1.8171432
• LogD (pH = 7.4): 1.8349853
• Log P: 1.835217
• 摩尔折射率: 106.732 cm^3
• 极化性: 40.836853 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2