3-{[1-(3-cyano-4,6-dimethylpyridin-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 406976
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(C1)Cc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C20H22N4O/c1-13-8-14(2)23-20(18(13)11-21)24-7-6-16(12-24)9-15-4-3-5-17(10-15)19(22)25/h3-5,8,10,16H,6-7,9,12H2,1-2H3,(H2,22,25)
• InChIKey: POBTWFHGAKRATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-cyano-4,6-dimethylpyridin-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(3-cyano-4,6-dimethylpyridin-2-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(3-cyano-4,6-dimethyl-2-pyridinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.607173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1129005
• LogD (pH = 7.4): 3.1581368
• Log P: 3.1587458
• 摩尔折射率: 99.7845 cm^3
• 极化性: 36.757305 Å^3
• 极化表面积: 83.01 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 4