N-{4-[2-amino-3-cyano-5-methyl-6-(propan-2-yl)pyridin-4-yl]phenyl}acetamide

• ChemBase编号: 835475
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc(c(c1c1ccc(NC(=O)C)cc1)C)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)NC(=O)C)C)C(C)C
• InChI: InChI=1S/C18H20N4O/c1-10(2)17-11(3)16(15(9-19)18(20)22-17)13-5-7-14(8-6-13)21-12(4)23/h5-8,10H,1-4H3,(H2,20,22)(H,21,23)
• InChIKey: BGXJRQMYFZHLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-amino-3-cyano-5-methyl-6-(propan-2-yl)pyridin-4-yl]phenyl}acetamide
• IUPAC传统名: N-[4-(2-amino-3-cyano-6-isopropyl-5-methylpyridin-4-yl)phenyl]acetamide
• 别名: N-[4-(2-amino-3-cyano-6-isopropyl-5-methylpyridin-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.194405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1192942
• LogD (pH = 7.4): 3.1500437
• Log P: 3.1504505
• 摩尔折射率: 93.4699 cm^3
• 极化性: 35.454567 Å^3
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.96
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 3