{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 647319
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(nc1)c1occc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C16H20N6O/c1-12(2)22-11-19-20-15(22)10-21(3)9-13-7-17-16(18-8-13)14-5-4-6-23-14/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: FTFVXNYLXKUZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7539814
• LogD (pH = 7.4): 1.0019761
• Log P: 1.0062618
• 摩尔折射率: 100.2417 cm^3
• 极化性: 33.71487 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.52
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6