(4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 455349
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C17H27N3O2/c1-13-10-15(14-4-3-5-14)19-16(18-13)20(2)11-17(12-21)6-8-22-9-7-17/h10,14,21H,3-9,11-12H2,1-2H3
• InChIKey: CIJHBDYRJSNRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7800289
• LogD (pH = 7.4): 1.8418379
• Log P: 1.8426871
• 摩尔折射率: 87.7464 cm^3
• 极化性: 33.321194 Å^3
• 极化表面积: 58.48 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: 2.53
• LOG S: -3.59
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5