(furan-3-ylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 586961
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(ncc(c1C)C(NCc1cocc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cocc1
• InChI: InChI=1S/C17H18N4O/c1-12(19-9-14-5-8-22-11-14)16-10-20-17(21-13(16)2)15-3-6-18-7-4-15/h3-8,10-12,19H,9H2,1-2H3
• InChIKey: KVCLXYALOXAQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: (furan-3-ylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (3-furylmethyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14057079
• LogD (pH = 7.4): 1.5982926
• Log P: 2.205352
• 摩尔折射率: 95.3608 cm^3
• 极化性: 33.189423 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: 0.86
• LOG S: -2.72
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5