N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 435076
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4ncccn4)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1cccn1c1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C29H33N5O2/c1-22-26(13-19-36-22)28(35)32(2)27(20-23-8-4-3-5-9-23)24-11-17-33(18-12-24)21-25-10-6-16-34(25)29-30-14-7-15-31-29/h3-10,13-16,19,24,27H,11-12,17-18,20-21H2,1-2H3
• InChIKey: CNMGYVJDVWLGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide
• 别名: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8521415
• LogD (pH = 7.4): 3.6256123
• Log P: 4.532622
• 摩尔折射率: 152.7526 cm^3
• 极化性: 53.881554 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.16
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8