(4-{[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 542466
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(cc(C2CC2)ncn1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C15H23N3O2/c1-18(9-15(10-19)4-6-20-7-5-15)14-8-13(12-2-3-12)16-11-17-14/h8,11-12,19H,2-7,9-10H2,1H3
• InChIKey: BRWXNUIEAWXWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85012054
• LogD (pH = 7.4): 1.1760991
• Log P: 1.1824198
• 摩尔折射率: 78.9214 cm^3
• 极化性: 29.717894 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: 1.01
• LOG S: -2.47
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5