N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 859855
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n(c(cc1c1ccccc1)CNc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: Cn1nc(cc1CNc1ncnc(c1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-24-16(11-17(23-24)15-5-3-2-4-6-15)13-20-18-12-19(22-14-21-18)25-7-9-26-10-8-25/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,21,22)
• InChIKey: OTIOMFNIHPTTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-methyl-5-phenylpyrazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.001373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3411026
• LogD (pH = 7.4): 2.5719533
• Log P: 2.706382
• 摩尔折射率: 115.2039 cm^3
• 极化性: 39.08808 Å^3
• 极化表面积: 68.1 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: 2.72
• LOG S: -4.08
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5