(1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

• ChemBase编号: 848863
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(c(c(ncn1)C)C)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1ncnc(c1C)C)C
• InChI: InChI=1S/C14H23N3O/c1-11-12(2)15-10-16-13(11)17(3)8-14(9-18)6-4-5-7-14/h10,18H,4-9H2,1-3H3
• InChIKey: NFMOFLQFDHFIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• 别名: (1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6744647
• LogD (pH = 7.4): 2.1524405
• Log P: 2.1639726
• 摩尔折射率: 74.4139 cm^3
• 极化性: 27.824572 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.13
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4