N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 357523
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(CCCn1cnc2c(c1=O)cccc2)NCCNc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-6-4-10-22-19(15)23-12-11-21-18(26)9-5-13-25-14-24-17-8-3-2-7-16(17)20(25)27/h2-4,6-8,10,14H,5,9,11-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: NLINWTYLRIWURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.240081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27860653
• LogD (pH = 7.4): 1.363017
• Log P: 1.533514
• 摩尔折射率: 107.5346 cm^3
• 极化性: 38.84756 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8