6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 687128
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H24N6O/c1-12-3-4-15-14(9-12)13(2)16(26-15)11-24-5-7-25(8-6-24)18-10-17(20)22-19(21)23-18/h3-4,9-10H,5-8,11H2,1-2H3,(H4,20,21,22,23)
• InChIKey: KQTJFCIPZYRJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5207405
• LogD (pH = 7.4): 2.3715758
• Log P: 3.0451884
• 摩尔折射率: 106.5884 cm^3
• 极化性: 39.449924 Å^3
• 极化表面积: 97.44 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: 2.62
• LOG S: -3.0
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 3