4-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-2-methylbutan-2-ol

• ChemBase编号: 737933
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(nc(C2CCCC2)ccn1)N(CCC(O)(C)C)C
• Canonical SMILES: CN(c1nccc(n1)C1CCCC1)CCC(O)(C)C
• InChI: InChI=1S/C15H25N3O/c1-15(2,19)9-11-18(3)14-16-10-8-13(17-14)12-6-4-5-7-12/h8,10,12,19H,4-7,9,11H2,1-3H3
• InChIKey: RHTQAQYBLVDVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-2-methylbutan-2-ol
• IUPAC传统名: 4-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-2-methylbutan-2-ol
• 别名: 4-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-2-methylbutan-2-ol

理论计算性质

JChem

• Log P: 2.7038784
• 摩尔折射率: 78.5043 cm^3
• 极化性: 29.74495 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.354311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6939147
• LogD (pH = 7.4): 2.7037516

Provided by Chembridge

• Log P: 3.31
• LOG S: -3.95
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1