N-methyl-N-(oxolan-3-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 482815
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N(C2CCOC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C1COCC1)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-24(19-8-14-28-16-19)20-4-3-18(15-22-20)21(27)25-11-5-17(6-12-25)7-13-26-10-2-9-23-26/h2-4,9-10,15,17,19H,5-8,11-14,16H2,1H3
• InChIKey: ABDRIMKBOKKEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-3-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-N-(oxolan-3-yl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-N-(tetrahydro-3-furanyl)-2-pyridinamine

理论计算性质

JChem

• 摩尔折射率: 121.0455 cm^3
• 极化性: 41.07007 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.638884
• LogD (pH = 7.4): 1.7210885
• Log P: 1.7222518

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -4.29