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

• ChemBase编号: 336685
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2n(c3ncccn3)ccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccn1c1ncccn1)Cc1ccccc1)C1CC1)c1ccco1
• InChI: InChI=1S/C30H33N5O2/c36-29(28-10-5-20-37-28)35(25-11-12-25)27(21-23-7-2-1-3-8-23)24-13-18-33(19-14-24)22-26-9-4-17-34(26)30-31-15-6-16-32-30/h1-10,15-17,20,24-25,27H,11-14,18-19,21-22H2
• InChIKey: QAJBTWNDBAJPJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0381463
• LogD (pH = 7.4): 3.811617
• Log P: 4.718626
• 摩尔折射率: 154.6916 cm^3
• 极化性: 55.073074 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.42
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 9