2-{[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol

• ChemBase编号: 595003
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(cc(C2CC2)ncn1)N(CC(CO)(CC)CC)C
• Canonical SMILES: CCC(CN(c1ncnc(c1)C1CC1)C)(CO)CC
• InChI: InChI=1S/C15H25N3O/c1-4-15(5-2,10-19)9-18(3)14-8-13(12-6-7-12)16-11-17-14/h8,11-12,19H,4-7,9-10H2,1-3H3
• InChIKey: XFKOCCKYMWDHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol
• IUPAC传统名: 2-{[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol
• 别名: 2-{[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 15.0715475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5617585
• LogD (pH = 7.4): 2.8877523
• Log P: 2.8940735
• 摩尔折射率: 78.5741 cm^3
• 极化性: 29.740562 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.54
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7