N-methyl-3-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 342420
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1CN1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C19H23N5O/c1-14-5-6-17-16(12-14)22-19(25-17)24-10-8-23(9-11-24)13-15-4-3-7-21-18(15)20-2/h3-7,12H,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: VZKCPPWDHWKDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}pyridin-2-amine
• 别名: N-methyl-3-{[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]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): 1.5481555
• LogD (pH = 7.4): 2.9126205
• Log P: 3.0467365
• 摩尔折射率: 100.6793 cm^3
• 极化性: 38.408073 Å^3
• 极化表面积: 57.43 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.88
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 4