N-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase编号: 442911
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-24-10-4-5-17(24)15-13-16(23-22-15)19(26)25-11-7-14(8-12-25)21-18-6-2-3-9-20-18/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XBVKYPNLQOAJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC传统名: N-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyridin-2-amine
• 别名: N-(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 9.348947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42267016
• LogD (pH = 7.4): 1.3442858
• Log P: 1.411506
• 摩尔折射率: 102.6633 cm^3
• 极化性: 38.702198 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4