3-methyl-N-[2-(pyridin-4-yl)ethyl]-2-[(quinazolin-4-yl)amino]butanamide

• ChemBase编号: 431830
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(NC(C(=O)NCCc2ccncc2)C(C)C)c2c(ncn1)cccc2
• Canonical SMILES: CC(C(C(=O)NCCc1ccncc1)Nc1ncnc2c1cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)18(20(26)22-12-9-15-7-10-21-11-8-15)25-19-16-5-3-4-6-17(16)23-13-24-19/h3-8,10-11,13-14,18H,9,12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: BNVGUZGXRJXJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(pyridin-4-yl)ethyl]-2-[(quinazolin-4-yl)amino]butanamide
• IUPAC传统名: 3-methyl-N-[2-(pyridin-4-yl)ethyl]-2-(quinazolin-4-ylamino)butanamide
• 别名: 3-methyl-N-(2-pyridin-4-ylethyl)-2-(quinazolin-4-ylamino)butanamide

理论计算性质

JChem

• Acid pKa: 14.782977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4504197
• LogD (pH = 7.4): 2.6360126
• Log P: 2.6387362
• 摩尔折射率: 102.8115 cm^3
• 极化性: 39.991238 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 2.62
• LOG S: -2.68
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7