6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 386993
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c(c3cc(ncn3)NC(C)C)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C17H22N4O/c1-10(2)21-16-7-15(19-9-20-16)14-5-11(3)4-12-6-13(8-18)22-17(12)14/h4-5,7,9-10,13H,6,8,18H2,1-3H3,(H,19,20,21)
• InChIKey: NKNVJFGIIPPIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-isopropylpyrimidin-4-amine
• 别名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.984865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40172243
• LogD (pH = 7.4): 0.70145845
• Log P: 2.5818517
• 摩尔折射率: 89.5952 cm^3
• 极化性: 34.855236 Å^3
• 极化表面积: 73.06 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.42
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4