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

• ChemBase编号: 443741
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: C(#Cc1ccc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)cc1)c1cncnc1
• Canonical SMILES: CN(Cc1ccc(cc1)C#Cc1cncnc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C26H30N4O/c1-21-3-10-26(31-21)19-30-13-11-24(12-14-30)18-29(2)17-23-7-4-22(5-8-23)6-9-25-15-27-20-28-16-25/h3-5,7-8,10,15-16,20,24H,11-14,17-19H2,1-2H3
• InChIKey: SWRNIBNRLKRRPO-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)({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[4-(5-pyrimidinylethynyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8533762
• LogD (pH = 7.4): 0.003125954
• Log P: 3.5838895
• 摩尔折射率: 121.5239 cm^3
• 极化性: 47.836784 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.9
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8