1-{2-[(5-ethylpyrimidin-2-yl)(methyl)amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 429527
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(ncc(cn1)CC)N(CCC1(O)CCCC1)C
• Canonical SMILES: CCc1cnc(nc1)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C14H23N3O/c1-3-12-10-15-13(16-11-12)17(2)9-8-14(18)6-4-5-7-14/h10-11,18H,3-9H2,1-2H3
• InChIKey: AHKCCQSVDYQCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-ethylpyrimidin-2-yl)(methyl)amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[(5-ethylpyrimidin-2-yl)(methyl)amino]ethyl}cyclopentan-1-ol
• 别名: 1-{2-[(5-ethylpyrimidin-2-yl)(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.740862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4414387
• LogD (pH = 7.4): 2.4428654
• Log P: 2.4428837
• 摩尔折射率: 74.1996 cm^3
• 极化性: 27.905106 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5