methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 363918
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(ncc(CN(C(Cc2nccnc2)C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(N(Cc1cnc(nc1)N1CCOCC1)C)Cc1nccnc1
• InChI: InChI=1S/C17H24N6O/c1-14(9-16-12-18-3-4-19-16)22(2)13-15-10-20-17(21-11-15)23-5-7-24-8-6-23/h3-4,10-12,14H,5-9,13H2,1-2H3
• InChIKey: IUWUGURFUJFAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0450969
• LogD (pH = 7.4): -0.27097836
• Log P: 0.5836496
• 摩尔折射率: 93.6089 cm^3
• 极化性: 35.467537 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.1
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6