N-[1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 544852
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-13-16-12-15(27-2)4-5-17(16)24-18(13)19(26)25-10-6-14(7-11-25)23-20-21-8-3-9-22-20/h3-5,8-9,12,14,24H,6-7,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: QYCUNEKEPUEOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: N-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.775516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6804446
• LogD (pH = 7.4): 1.6836466
• Log P: 1.6836878
• 摩尔折射率: 105.7233 cm^3
• 极化性: 40.073086 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4