5-methanesulfonyl-2-methyl-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 434305
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1(c2ccccc2)CCOCC1)C
• Canonical SMILES: Cc1ncc(c(n1)NCC1(CCOCC1)c1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-14-19-12-16(25(2,22)23)17(21-14)20-13-18(8-10-24-11-9-18)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: BUECQPNJTRXCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5278512
• LogD (pH = 7.4): 1.5281508
• Log P: 1.5281546
• 摩尔折射率: 99.6442 cm^3
• 极化性: 37.97002 Å^3
• 极化表面积: 81.18 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: 1
• Log P: 2.51
• LOG S: -4.54
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5