N,N-dimethyl-5-{[methyl(oxan-2-ylmethyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 495450
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(ncc(cn1)CN(CC1OCCCC1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)CC1CCCCO1
• InChI: InChI=1S/C14H24N4O/c1-17(2)14-15-8-12(9-16-14)10-18(3)11-13-6-4-5-7-19-13/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: MGSCHJYBJNYDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl(oxan-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl(oxan-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5813545
• LogD (pH = 7.4): 1.1356549
• Log P: 1.6411198
• 摩尔折射率: 78.4953 cm^3
• 极化性: 29.578653 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5