N-benzyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 364045
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-10-19(26-24-15)18-8-5-9-25(18)14-17-12-22-20(23-13-17)21-11-16-6-3-2-4-7-16/h2-4,6-7,10,12-13,18H,5,8-9,11,14H2,1H3,(H,21,22,23)
• InChIKey: AGKOTXZNINBONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.727572
• LogD (pH = 7.4): 2.2426682
• Log P: 2.4731238
• 摩尔折射率: 103.7522 cm^3
• 极化性: 38.447697 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.21
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6