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

• ChemBase编号: 699884
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(cc(o1)CN(Cc1cnc(N(C)C)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H21N5O/c1-22(2)18-5-4-14(11-20-18)12-23(3)13-16-10-17(21-24-16)15-6-8-19-9-7-15/h4-11H,12-13H2,1-3H3
• InChIKey: QQNMGDLRDQHTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16277392
• LogD (pH = 7.4): 1.8696202
• Log P: 2.2238944
• 摩尔折射率: 95.7253 cm^3
• 极化性: 36.941303 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.12
• LOG S: -1.51
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6