4-[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 510601
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)c2c3c([nH]c(=O)c2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H18N6O3/c19-18-21-14(10-16(26)22-18)23-5-7-24(8-6-23)17(27)12-9-15(25)20-13-4-2-1-3-11(12)13/h1-4,9-10H,5-8H2,(H,20,25)(H3,19,21,22,26)
• InChIKey: QZVOMXHVBSQKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.053593
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.15703192
• LogD (pH = 7.4): -0.095028915
• Log P: -0.08544466
• 摩尔折射率: 110.1098 cm^3
• 极化性: 36.501305 Å^3
• 极化表面积: 120.13 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: 4
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.79
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 2