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

• ChemBase编号: 441879
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC(CC1)Nc1ncccn1)c(n2C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-19(17-13-16(28-3)5-6-18(17)25(14)2)20(27)26-11-7-15(8-12-26)24-21-22-9-4-10-23-21/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: IVWXTVZPBFJDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6702595
• LogD (pH = 7.4): 1.6734617
• Log P: 1.6735027
• 摩尔折射率: 110.851 cm^3
• 极化性: 41.832172 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4