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

• ChemBase编号: 468149
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncc(C(=O)N2CCOCC2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-14-15(2)24-19-5-3-16(11-18(14)19)12-22-20-6-4-17(13-23-20)21(26)25-7-9-27-10-8-25/h3-6,11,13,24H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: WPWLLJRGLGXKAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.537903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3217032
• LogD (pH = 7.4): 2.4368174
• Log P: 2.4385188
• 摩尔折射率: 108.2447 cm^3
• 极化性: 40.892155 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: 1.88
• LOG S: -3.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4