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

• ChemBase编号: 434508
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C15H21N5O/c1-16-14-12(4-3-7-17-14)15-18-13(19-21-15)10-11-5-8-20(2)9-6-11/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,16,17)
• InChIKey: NRQQPCZUNQSKQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.408794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4585006
• LogD (pH = 7.4): 0.45422065
• Log P: 1.9218937
• 摩尔折射率: 95.0519 cm^3
• 极化性: 31.412569 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.04
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4