{1-[1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 627924
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(N2C(C(=O)N3CCC(C(c4sccc4)O)CC3)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C25H30N4O3S/c1-16-19-15-18(32-2)7-8-20(19)27-25(26-16)29-11-3-5-21(29)24(31)28-12-9-17(10-13-28)23(30)22-6-4-14-33-22/h4,6-8,14-15,17,21,23,30H,3,5,9-13H2,1-2H3
• InChIKey: ADGKCPCPGDIIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[1-(6-methoxy-4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.361899
• LogD (pH = 7.4): 3.397052
• Log P: 3.3975198
• 摩尔折射率: 128.9313 cm^3
• 极化性: 50.337086 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.73
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4