2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylpyrimidin-4-amine

• ChemBase编号: 690276
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(c2nc(ccn2)NC)c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1nccc(n1)NC
• InChI: InChI=1S/C14H16N4O/c1-16-12-5-6-17-14(18-12)11-4-2-3-9-7-10(8-15)19-13(9)11/h2-6,10H,7-8,15H2,1H3,(H,16,17,18)
• InChIKey: XVMMUBCUITUTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylpyrimidin-4-amine
• 别名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5267973
• LogD (pH = 7.4): -0.21321546
• Log P: 1.6785746
• 摩尔折射率: 86.0335 cm^3
• 极化性: 28.715057 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.38
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3