3,5-dimethyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)-1H-indole

• ChemBase编号: 473263
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2[nH]c3c(c2C)cc(cc3)C)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C21H23N7O/c1-13-4-5-17-16(10-13)15(3)19(25-17)20(29)27-8-6-26(7-9-27)18-11-14(2)24-21-22-12-23-28(18)21/h4-5,10-12,25H,6-9H2,1-3H3
• InChIKey: PWGONOQRUQWHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)-1H-indole
• 别名: 7-{4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.745207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5150397
• LogD (pH = 7.4): 2.5150516
• Log P: 2.5150518
• 摩尔折射率: 123.9165 cm^3
• 极化性: 42.215252 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -4.61
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2