N-(oxolan-3-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 543871
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1COCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N5O2/c25-19(16-2-3-18(20-12-16)22-17-6-11-26-14-17)23-9-4-15(5-10-23)13-24-8-1-7-21-24/h1-3,7-8,12,15,17H,4-6,9-11,13-14H2,(H,20,22)
• InChIKey: RMHLDYSJXURSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.26788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6054981
• LogD (pH = 7.4): 0.71870273
• Log P: 0.7203711
• 摩尔折射率: 112.1327 cm^3
• 极化性: 37.39654 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5