6-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-amine

• ChemBase编号: 559775
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(nc(ccc1c1cc(CN2CCOCC2)ccc1)C)N
• Canonical SMILES: Cc1ccc(c(n1)N)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H21N3O/c1-13-5-6-16(17(18)19-13)15-4-2-3-14(11-15)12-20-7-9-21-10-8-20/h2-6,11H,7-10,12H2,1H3,(H2,18,19)
• InChIKey: SWVBCYPFJDJDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-amine
• IUPAC传统名: 6-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-amine
• 别名: 6-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1143147
• LogD (pH = 7.4): 1.6284631
• Log P: 2.0225968
• 摩尔折射率: 86.2599 cm^3
• 极化性: 34.020477 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.35
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3