dimethyl({4-methyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 833352
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2nc(n3c2cccc3)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C20H29N7/c1-15-21-17(18-9-5-6-11-27(15)18)13-26-10-7-8-16(12-26)20-23-22-19(25(20)4)14-24(2)3/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3
• InChIKey: MBMWTGIPWUTKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0249932
• LogD (pH = 7.4): -0.6074808
• Log P: 0.26533103
• 摩尔折射率: 110.8182 cm^3
• 极化性: 41.829697 Å^3
• 极化表面积: 54.49 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.63
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 5