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

• ChemBase编号: 663511
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H19ClN4O3/c19-14-9-12(1-2-16(14)24)18(25)23-4-3-13-15(10-23)20-11-21-17(13)22-5-7-26-8-6-22/h1-2,9,11,24H,3-8,10H2
• InChIKey: BGDXFHQIEYWKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC传统名: 2-chloro-4-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• 别名: 2-chloro-4-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 6.951331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9462154
• LogD (pH = 7.4): 1.4056206
• Log P: 1.9780416
• 摩尔折射率: 99.5964 cm^3
• 极化性: 36.796043 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.11
• LOG S: -2.76
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2