N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 816656
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(cn(nc1)C)c1nc(ncc1)N(CCN1CCOCC1)C
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N(CCN1CCOCC1)C
• InChI: InChI=1S/C15H22N6O/c1-19(5-6-21-7-9-22-10-8-21)15-16-4-3-14(18-15)13-11-17-20(2)12-13/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: HAQVAGKVBJVEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.013958689
• LogD (pH = 7.4): 1.0366831
• Log P: 1.0976452
• 摩尔折射率: 97.8581 cm^3
• 极化性: 33.583267 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.46
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5