2-methyl-6-{[6-(propan-2-yl)pyrimidin-4-yl]amino}heptan-2-ol

• ChemBase编号: 776163
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(cc(ncn1)C(C)C)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1ncnc(c1)C(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C15H27N3O/c1-11(2)13-9-14(17-10-16-13)18-12(3)7-6-8-15(4,5)19/h9-12,19H,6-8H2,1-5H3,(H,16,17,18)
• InChIKey: YMBGQHCYXFFDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[6-(propan-2-yl)pyrimidin-4-yl]amino}heptan-2-ol
• IUPAC传统名: 6-[(6-isopropylpyrimidin-4-yl)amino]-2-methylheptan-2-ol
• 别名: 6-[(6-isopropylpyrimidin-4-yl)amino]-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5218823
• LogD (pH = 7.4): 2.9285421
• Log P: 2.9373791
• 摩尔折射率: 80.9016 cm^3
• 极化性: 30.470509 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.05
• LOG S: -3.74
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7