4-methyl-6-(propan-2-yl)-2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 475094
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CC(OCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C29H37N5O2/c1-20(2)24-8-9-27-26(16-24)21(3)31-29(32-27)33-14-10-23(11-15-33)28(35)34-13-5-7-25(18-34)36-19-22-6-4-12-30-17-22/h4,6,8-9,12,16-17,20,23,25H,5,7,10-11,13-15,18-19H2,1-3H3
• InChIKey: LJCCAILEYNDRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(propan-2-yl)-2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-isopropyl-4-methyl-2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-isopropyl-4-methyl-2-(4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.116017
• LogD (pH = 7.4): 4.225674
• Log P: 4.2271814
• 摩尔折射率: 142.6653 cm^3
• 极化性: 55.634563 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -6.75
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5