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

• ChemBase编号: 688252
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(C(C)C)C)cc1
• Canonical SMILES: CC(N(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)22(3)18-6-5-17(13-20-18)19(25)23-11-7-16(8-12-23)14-24-10-4-9-21-24/h4-6,9-10,13,15-16H,7-8,11-12,14H2,1-3H3
• InChIKey: UWQQBENHLFDBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(propan-2-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-isopropyl-N-methyl-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-isopropyl-N-methyl-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: 0
• LogD (pH = 5.5): 2.1392014
• LogD (pH = 7.4): 2.2265491
• Log P: 2.2277935
• 摩尔折射率: 111.9248 cm^3
• 极化性: 37.41199 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4