2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase编号: 379318
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C30H36N6O/c1-19(2)22-10-11-25-24(17-22)20(3)31-30(34-25)35-15-12-21(13-16-35)29(37)36-14-6-7-23(18-36)28-32-26-8-4-5-9-27(26)33-28/h4-5,8-11,17,19,21,23H,6-7,12-16,18H2,1-3H3,(H,32,33)
• InChIKey: ZBKMIXZYHAIKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline
• IUPAC传统名: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-isopropyl-4-methylquinazoline
• 别名: 2-(4-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)-6-isopropyl-4-methylquinazoline

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8871284
• LogD (pH = 7.4): 5.1327953
• Log P: 5.1367245
• 摩尔折射率: 146.9483 cm^3
• 极化性: 58.35864 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -8.6
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3