N-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 419313
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2nonc2C)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C14H17N5O2/c1-9-13(18-21-17-9)11-4-3-7-19(11)14(20)10-5-6-16-12(8-10)15-2/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: XLYDPWHRSNYLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1789598
• LogD (pH = 7.4): 0.2635151
• Log P: 0.26471567
• 摩尔折射率: 79.619 cm^3
• 极化性: 28.421421 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.12
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2