methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 553747
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(ncc(cn1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccc(c1)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C25H32N4O/c1-19-5-4-6-23(13-19)25-26-14-22(15-27-25)17-28(3)16-21-9-11-29(12-10-21)18-24-8-7-20(2)30-24/h4-8,13-15,21H,9-12,16-18H2,1-3H3
• InChIKey: DOJQXISWQCXRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9374632
• LogD (pH = 7.4): 1.5396153
• Log P: 4.23026
• 摩尔折射率: 134.1396 cm^3
• 极化性: 47.73174 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.05
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7