N-{3-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]phenyl}propanamide

• ChemBase编号: 509456
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc(cc1C1COCC1)c1cc(NC(=O)CC)ccc1)N)C#N
• Canonical SMILES: CCC(=O)Nc1cccc(c1)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C19H20N4O2/c1-2-18(24)22-14-5-3-4-12(8-14)17-9-15(13-6-7-25-11-13)16(10-20)19(21)23-17/h3-5,8-9,13H,2,6-7,11H2,1H3,(H2,21,23)(H,22,24)
• InChIKey: UHUPMXLCGRPCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]phenyl}propanamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]phenyl}propanamide
• 别名: N-{3-[6-amino-5-cyano-4-(tetrahydrofuran-3-yl)pyridin-2-yl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.972331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4029882
• LogD (pH = 7.4): 2.404383
• Log P: 2.4044008
• 摩尔折射率: 97.9528 cm^3
• 极化性: 37.321045 Å^3
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 4