5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 627969
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2nc(ncc2C)NCC2(c3ccccc3)CCOCC2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-14-22-20(25-19(16)18-8-11-24-26(18)2)23-15-21(9-12-27-13-10-21)17-6-4-3-5-7-17/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H,22,23,25)
• InChIKey: SYNXWIVRYLHBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.910968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0255275
• LogD (pH = 7.4): 3.0292025
• Log P: 3.0292494
• 摩尔折射率: 119.235 cm^3
• 极化性: 41.49937 Å^3
• 极化表面积: 64.86 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: 3.13
• LOG S: -4.53
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5