N-(adamantan-2-ylmethyl)-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 794014
• 分子式: C30H37N5O2
• 平均质量: 499.64708
• 单一同位素质量: 499.29472545
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CC(c1cc([nH]n1)c1ccccc1)N(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C30H37N5O2/c1-18(27-15-28(34-33-27)21-6-4-3-5-7-21)35(2)17-24-8-9-25(30(37)32-24)29(36)31-16-26-22-11-19-10-20(13-22)14-23(26)12-19/h3-9,15,18-20,22-23,26H,10-14,16-17H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)
• InChIKey: LGUNDIMGTDPOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.145045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5161364
• LogD (pH = 7.4): 3.4236934
• Log P: 3.4657753
• 摩尔折射率: 147.5485 cm^3
• 极化性: 57.30789 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 3.72
• LOG S: -7.05
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 8