N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 401491
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCCNc1ncc(cc1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-8-9-17(23-12-13)21-10-5-11-22-19(26)14(2)18-15-6-3-4-7-16(15)20(27)25-24-18/h3-4,6-9,12,14H,5,10-11H2,1-2H3,(H,21,23)(H,22,26)(H,25,27)
• InChIKey: RLXFUNSDYNXITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6923728
• LogD (pH = 7.4): 1.764548
• Log P: 1.9116476
• 摩尔折射率: 105.9798 cm^3
• 极化性: 38.852768 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7