1-methyl-3-[4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

• ChemBase编号: 522794
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(NCc3ncc(nc3)C)CC2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H28N6O/c1-16-13-23-18(14-22-16)15-24-17-7-9-26(10-8-17)19-3-5-20(6-4-19)27-12-11-25(2)21(27)28/h3-6,13-14,17,24H,7-12,15H2,1-2H3
• InChIKey: FZOYZQCRUGOVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• 别名: 1-methyl-3-[4-(4-{[(5-methyl-2-pyrazinyl)methyl]amino}-1-piperidinyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3491328
• LogD (pH = 7.4): -0.61930215
• Log P: 0.2710763
• 摩尔折射率: 109.4911 cm^3
• 极化性: 41.845802 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5