4-[7-(2-chloropyridine-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 407536
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(ncc1)Cl)CC2
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H18ClN5O2/c18-15-9-12(1-3-19-15)17(24)23-4-2-13-14(10-23)20-11-21-16(13)22-5-7-25-8-6-22/h1,3,9,11H,2,4-8,10H2
• InChIKey: BEXIBZXIFBTVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-chloropyridine-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2-chloropyridine-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(2-chloroisonicotinoyl)-4-(4-morpholinyl)-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): 1.2672907
• LogD (pH = 7.4): 1.2838959
• Log P: 1.2841117
• 摩尔折射率: 96.5199 cm^3
• 极化性: 35.33486 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: -0.67
• LOG S: -2.56
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2