1-(6-fluoro-4-methylquinazolin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 450572
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NCc2n3c(nc2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F)NCc1cnc2n1cccc2
• InChI: InChI=1S/C23H23FN6O/c1-15-19-12-17(24)5-6-20(19)28-23(27-15)29-10-7-16(8-11-29)22(31)26-14-18-13-25-21-4-2-3-9-30(18)21/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,26,31)
• InChIKey: URYHVXAXMSQRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.032183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7607461
• LogD (pH = 7.4): 2.3807688
• Log P: 2.4065864
• 摩尔折射率: 117.4523 cm^3
• 极化性: 44.52039 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.99
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4