methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 624695
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncc(cn1)CN(CCc1ccncc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCOCC1)CCc1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-21(7-4-15-2-5-18-6-3-15)14-16-12-19-17(20-13-16)22-8-10-23-11-9-22/h2-3,5-6,12-13H,4,7-11,14H2,1H3
• InChIKey: DVFPFYWNSOGTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5850052
• LogD (pH = 7.4): 0.34902686
• Log P: 1.3549236
• 摩尔折射率: 91.9248 cm^3
• 极化性: 34.51287 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: 0.05
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6