[(4,5-dimethylfuran-2-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 843118
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(ncc(c1C)C(NCc1oc(c(c1)C)C)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1oc(c(c1)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-9-17(24-15(12)4)10-21-13(2)18-11-22-19(23-14(18)3)16-5-7-20-8-6-16/h5-9,11,13,21H,10H2,1-4H3
• InChIKey: QLNVLJJXABNUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,5-dimethylfuran-2-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: N-[(4,5-dimethyl-2-furyl)methyl]-1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8341245
• LogD (pH = 7.4): 2.4312809
• Log P: 2.7373116
• 摩尔折射率: 105.4292 cm^3
• 极化性: 36.721516 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.08
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5