N-methyl-3-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-amine

• ChemBase编号: 721559
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1CN(Cc1c(nccc1)NC)C)c1cc(ccc1)C
• Canonical SMILES: CNc1ncccc1CN(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H21N5O/c1-13-6-4-7-14(10-13)18-21-16(24-22-18)12-23(3)11-15-8-5-9-20-17(15)19-2/h4-10H,11-12H2,1-3H3,(H,19,20)
• InChIKey: YNYHVUQKYQYQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• 别名: N-methyl-3-[(methyl{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4836285
• LogD (pH = 7.4): 3.3907502
• Log P: 3.4222112
• 摩尔折射率: 107.9591 cm^3
• 极化性: 36.203453 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: 2.67
• LOG S: -2.83
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6