5-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 589328
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(cc2)N)CC1)CN1CCOCC1)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c1-24-17(13-25-8-10-28-11-9-25)22-23-18(24)14-4-6-26(7-5-14)19(27)15-2-3-16(20)21-12-15/h2-3,12,14H,4-11,13H2,1H3,(H2,20,21)
• InChIKey: IDPQSJAJJAFJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 5-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 5-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0987751
• LogD (pH = 7.4): -0.85116655
• Log P: -0.84731853
• 摩尔折射率: 109.0356 cm^3
• 极化性: 39.909595 Å^3
• 极化表面积: 102.4 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.92
• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 4