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

• ChemBase编号: 680620
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1c3c(cncc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H21N5O2/c27-21(17-3-1-2-15-12-22-6-4-16(15)17)26-7-5-18-19(13-26)23-14-24-20(18)25-8-10-28-11-9-25/h1-4,6,12,14H,5,7-11,13H2
• InChIKey: DTMXPVDYPPFDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]isoquinoline
• IUPAC传统名: 5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]isoquinoline
• 别名: 7-(isoquinolin-5-ylcarbonyl)-4-morpholin-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): 1.4174871
• LogD (pH = 7.4): 1.4489571
• Log P: 1.4493667
• 摩尔折射率: 107.104 cm^3
• 极化性: 40.82987 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: -0.55
• LOG S: -2.78
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2