6-ethoxy-4-methyl-2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline

• ChemBase编号: 793993
• 分子式: C26H35N7O2
• 平均质量: 477.6018
• 单一同位素质量: 477.2852234
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCN(Cc3n(ccn3)C)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C26H35N7O2/c1-4-35-21-7-8-23-22(16-21)19(2)28-26(29-23)33-10-5-6-20(17-33)25(34)32-14-12-31(13-15-32)18-24-27-9-11-30(24)3/h7-9,11,16,20H,4-6,10,12-15,17-18H2,1-3H3
• InChIKey: VSFVOEWMJLHSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline
• 别名: 6-ethoxy-4-methyl-2-[3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1-piperidinyl]quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5126367
• LogD (pH = 7.4): 2.140251
• Log P: 2.161792
• 摩尔折射率: 136.6631 cm^3
• 极化性: 53.007267 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.76
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4