7-fluoro-3-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 559431
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H18FN5O2/c19-13-2-1-11-7-12(17(26)22-15(11)8-13)9-21-18-20-5-3-16(23-18)24-6-4-14(25)10-24/h1-3,5,7-8,14,25H,4,6,9-10H2,(H,22,26)(H,20,21,23)
• InChIKey: ZMEBWPZNNMVNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.074353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.31566048
• LogD (pH = 7.4): 1.3822135
• Log P: 1.5351015
• 摩尔折射率: 99.8292 cm^3
• 极化性: 35.05466 Å^3
• 极化表面积: 90.38 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: 0.99
• LOG S: -2.64
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4