4-methyl-2-{4-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-(propan-2-yl)quinazoline

• ChemBase编号: 847799
• 分子式: C27H36N6O
• 平均质量: 460.61434
• 单一同位素质量: 460.2950598
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2C(c3n(ccn3)C)CCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C27H36N6O/c1-18(2)21-8-9-23-22(17-21)19(3)29-27(30-23)32-14-10-20(11-15-32)26(34)33-13-6-5-7-24(33)25-28-12-16-31(25)4/h8-9,12,16-18,20,24H,5-7,10-11,13-15H2,1-4H3
• InChIKey: HMGISKUJLSONPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7087674
• LogD (pH = 7.4): 4.2513733
• Log P: 4.26696
• 摩尔折射率: 135.6333 cm^3
• 极化性: 52.575523 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -7.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3