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

• ChemBase编号: 731880
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(N2C(C(=O)N3CCC(CC3)OCc3cnccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-3-34-22-8-9-24-23(16-22)19(2)29-27(30-24)32-13-5-7-25(32)26(33)31-14-10-21(11-15-31)35-18-20-6-4-12-28-17-20/h4,6,8-9,12,16-17,21,25H,3,5,7,10-11,13-15,18H2,1-2H3
• InChIKey: UDBGAKKXWZRNHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.02367
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6509902
• LogD (pH = 7.4): 2.7452428
• Log P: 2.7465327
• 摩尔折射率: 134.8961 cm^3
• 极化性: 52.6956 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.04
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5