N-benzyl-5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 361819
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C2N(Cc3cnc(nc3)NCc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cnc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-20(16(2)27-25-15)19-9-6-10-26(19)14-18-12-23-21(24-13-18)22-11-17-7-4-3-5-8-17/h3-5,7-8,12-13,19H,6,9-11,14H2,1-2H3,(H,22,23,24)
• InChIKey: SJGHEQRJOUODKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.7

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.624539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67635936
• LogD (pH = 7.4): 2.346997
• Log P: 2.752684
• 摩尔折射率: 109.0244 cm^3
• 极化性: 40.211163 Å^3
• 极化表面积: 67.08 Å^2