5-(3-methylpyridin-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 342908
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(NCCN2CCOCC2)ccc(c2c(cncc2)C)c1
• Canonical SMILES: Cc1cnccc1c1ccc(nc1)NCCN1CCOCC1
• InChI: InChI=1S/C17H22N4O/c1-14-12-18-5-4-16(14)15-2-3-17(20-13-15)19-6-7-21-8-10-22-11-9-21/h2-5,12-13H,6-11H2,1H3,(H,19,20)
• InChIKey: BWKXAEXDNIZKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylpyridin-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-methylpyridin-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyridin-2-amine
• 别名: 3'-methyl-N-(2-morpholin-4-ylethyl)-3,4'-bipyridin-6-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18649508
• LogD (pH = 7.4): 1.5067152
• Log P: 1.5659274
• 摩尔折射率: 89.5225 cm^3
• 极化性: 34.94083 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.96
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5