{[5-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 703700
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-23(2)13-17-21-22-18(24(17)3)14-7-6-10-26(11-14)19(27)15-12-25-9-5-4-8-16(25)20-15/h4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3
• InChIKey: FPKFTOONUMNNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89075714
• LogD (pH = 7.4): 0.100140356
• Log P: 0.15138415
• 摩尔折射率: 106.4565 cm^3
• 极化性: 38.958817 Å^3
• 极化表面积: 71.56 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.13
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4