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

• ChemBase编号: 484252
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2nc(n3c2cccc3)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C20H29N7/c1-15-21-17(18-7-5-6-10-27(15)18)13-26-11-8-16(9-12-26)20-23-22-19(25(20)4)14-24(2)3/h5-7,10,16H,8-9,11-14H2,1-4H3
• InChIKey: SSUQQYYTDYKZIV-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-4-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-4-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-4-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): -3.023004
• LogD (pH = 7.4): -0.6495137
• Log P: 0.109423555
• 摩尔折射率: 110.9722 cm^3
• 极化性: 41.83 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: 0.79
• LOG S: -1.55
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 5