N-methyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 830717
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-11(2)15-10-13(20-23-15)14-5-4-8-21(14)17(22)12-6-7-19-16(9-12)18-3/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,18,19)
• InChIKey: UFOCYYVGBKQVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.910324
• LogD (pH = 7.4): 1.9949013
• Log P: 1.9961022
• 摩尔折射率: 90.2442 cm^3
• 极化性: 32.923214 Å^3
• 极化表面积: 71.26 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: 2.05
• LOG S: -3.24
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4