N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 680200
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(CN1CCCC1)(C)C
• Canonical SMILES: O=C(NC(CN1CCCC1)(C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-14-15-8-4-5-9-16(15)18(25)23(21-14)12-17(24)20-19(2,3)13-22-10-6-7-11-22/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,20,24)
• InChIKey: NCUVWLDAVMOBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1,1-dimethyl-2-(1-pyrrolidinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.972006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1792264
• LogD (pH = 7.4): -0.6427381
• Log P: 1.0750206
• 摩尔折射率: 98.3136 cm^3
• 极化性: 37.25263 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5