1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 435876
• 分子式: C19H21FN4S
• 平均质量: 356.4602432
• 单一同位素质量: 356.14709591
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2cscc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1cscc1
• InChI: InChI=1S/C19H21FN4S/c1-13-17-10-15(20)2-3-18(17)23-19(22-13)24-7-4-16(5-8-24)21-11-14-6-9-25-12-14/h2-3,6,9-10,12,16,21H,4-5,7-8,11H2,1H3
• InChIKey: GYYWHOAYWCMKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(3-thienylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46931884
• LogD (pH = 7.4): 1.6340557
• Log P: 3.6346378
• 摩尔折射率: 99.8578 cm^3
• 极化性: 38.68308 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.36
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4