6-(methoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 756039
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(cc(ncn1)COC)N(Cc1onc(c1)C)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C12H16N4O2/c1-9-4-11(18-15-9)6-16(2)12-5-10(7-17-3)13-8-14-12/h4-5,8H,6-7H2,1-3H3
• InChIKey: FPISGEXPMUOYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83803415
• LogD (pH = 7.4): 0.8497241
• Log P: 0.8498753
• 摩尔折射率: 69.0329 cm^3
• 极化性: 25.105562 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.08
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5