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

• ChemBase编号: 486503
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CC(=C)CNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N5O/c1-15(2)12-20-18-5-4-17(13-21-18)19(25)23-10-6-16(7-11-23)14-24-9-3-8-22-24/h3-5,8-9,13,16H,1,6-7,10-12,14H2,2H3,(H,20,21)
• InChIKey: SZUSPRSUUUGDIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6756725
• LogD (pH = 7.4): 1.7920338
• Log P: 1.7937559
• 摩尔折射率: 111.9673 cm^3
• 极化性: 37.16999 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: 1.98
• LOG S: -4.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6