3-({[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 407435
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1c(nc2c(c1NCc1c(=O)[nH]c3c(c1)ccc(c3)F)CCNC2)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C19H21FN6O/c1-26(2)19-24-16-10-21-6-5-14(16)17(25-19)22-9-12-7-11-3-4-13(20)8-15(11)23-18(12)27/h3-4,7-8,21H,5-6,9-10H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: QDJXNAOXYFCVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-({[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.095583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.37420994
• LogD (pH = 7.4): 1.3504298
• Log P: 1.9567109
• 摩尔折射率: 107.0057 cm^3
• 极化性: 37.68172 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4