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

• ChemBase编号: 697044
• 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(Cl)cnc1)CC2
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H18ClN5O2/c18-13-7-12(8-19-9-13)17(24)23-2-1-14-15(10-23)20-11-21-16(14)22-3-5-25-6-4-22/h7-9,11H,1-6,10H2
• InChIKey: VSVKEOFNBUXYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-chloropyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-chloropyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(5-chloropyridin-3-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.78

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.047037
• LogD (pH = 7.4): 1.0637176
• Log P: 1.0639346
• 摩尔折射率: 95.4586 cm^3
• 极化性: 35.289997 Å^3
• 极化表面积: 71.45 Å^2