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

• ChemBase编号: 334371
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(c2c(o1)cccc2)C)CNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C16H17N3O2/c1-11-13-5-3-4-6-14(13)21-15(11)8-17-16-7-12(9-20-2)18-10-19-16/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: GGSPKUBDCPYFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.114042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3767104
• LogD (pH = 7.4): 2.3910527
• Log P: 2.3912387
• 摩尔折射率: 82.6469 cm^3
• 极化性: 31.617937 Å^3
• 极化表面积: 60.18 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: 1
• Log P: 2.73
• LOG S: -2.85
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5