4-cyclobutyl-6-methyl-N-(oxolan-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 688005
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1COCC1
• Canonical SMILES: Cc1nc(NCC2CCOC2)nc(c1)C1CCC1
• InChI: InChI=1S/C14H21N3O/c1-10-7-13(12-3-2-4-12)17-14(16-10)15-8-11-5-6-18-9-11/h7,11-12H,2-6,8-9H2,1H3,(H,15,16,17)
• InChIKey: VNOMDPNAKNHNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-(oxolan-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-(oxolan-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(tetrahydrofuran-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.929146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6186945
• LogD (pH = 7.4): 1.7059427
• Log P: 1.7071798
• 摩尔折射率: 72.639 cm^3
• 极化性: 27.172117 Å^3
• 极化表面积: 47.04 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: 2.07
• LOG S: -2.77
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4