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

• ChemBase编号: 483784
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2c(CN3CCOCC3)cccc2)c(ncc(c1)C)N
• Canonical SMILES: Cc1cnc(c(c1)c1ccccc1CN1CCOCC1)N
• InChI: InChI=1S/C17H21N3O/c1-13-10-16(17(18)19-11-13)15-5-3-2-4-14(15)12-20-6-8-21-9-7-20/h2-5,10-11H,6-9,12H2,1H3,(H2,18,19)
• InChIKey: XJLBGENTLMZNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-amine
• IUPAC传统名: 5-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-amine
• 别名: 5-methyl-3-[2-(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): -0.13515437
• LogD (pH = 7.4): 2.1160445
• Log P: 2.404648
• 摩尔折射率: 86.7096 cm^3
• 极化性: 34.02172 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: 2.15
• LOG S: -2.1
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3