4-(morpholine-4-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine

• ChemBase编号: 838373
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nccc(C(=O)N2CCOCC2)c1)C
• Canonical SMILES: Cc1cc(CNc2nccc(c2)C(=O)N2CCOCC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-10-18(21-19(11-14)15(2)16(3)25-21)13-24-20-12-17(4-5-23-20)22(27)26-6-8-28-9-7-26/h4-5,10-12,25H,6-9,13H2,1-3H3,(H,23,24)
• InChIKey: LMAUZJZGQCXHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholine-4-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine
• IUPAC传统名: 4-(morpholine-4-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine
• 别名: 4-(morpholin-4-ylcarbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.489141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8777092
• LogD (pH = 7.4): 2.950916
• Log P: 2.9519403
• 摩尔折射率: 113.2859 cm^3
• 极化性: 42.65766 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4