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

• ChemBase编号: 762383
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NC(C2CC2)C)cc1
• Canonical SMILES: CC(C1CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O/c1-15(17-3-4-17)23-19-6-5-18(13-21-19)20(26)24-11-7-16(8-12-24)14-25-10-2-9-22-25/h2,5-6,9-10,13,15-17H,3-4,7-8,11-12,14H2,1H3,(H,21,23)
• InChIKey: FTZIXESYKRNOQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8958949
• LogD (pH = 7.4): 2.014536
• Log P: 2.016297
• 摩尔折射率: 114.8834 cm^3
• 极化性: 38.52657 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6