5-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine

• ChemBase编号: 440684
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1ncc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(CNc2ccc(cn2)C(=O)N2CCCC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H26N4O/c1-14-10-18(21-19(11-14)15(2)16(3)25-21)13-24-20-7-6-17(12-23-20)22(27)26-8-4-5-9-26/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3,(H,23,24)
• InChIKey: KTRMJBZDERWKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine
• 别名: 5-(pyrrolidin-1-ylcarbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.484898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4592597
• LogD (pH = 7.4): 3.574534
• Log P: 3.5762382
• 摩尔折射率: 111.7524 cm^3
• 极化性: 41.981728 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4