3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propanamide

• ChemBase编号: 337470
• 分子式: C24H25FN6O
• 平均质量: 432.4933032
• 单一同位素质量: 432.20738767
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1nc3c([nH]1)ccc(c3)F)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C(CCc1[nH]c2c(n1)cc(cc2)F)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H25FN6O/c1-15-5-4-6-17-23(15)29-21(30-24(17)31-11-2-3-12-31)14-26-22(32)10-9-20-27-18-8-7-16(25)13-19(18)28-20/h4-8,13H,2-3,9-12,14H2,1H3,(H,26,32)(H,27,28)
• InChIKey: BOQKWHGWWFNNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.856103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.003184
• LogD (pH = 7.4): 4.246743
• Log P: 4.2509575
• 摩尔折射率: 121.4279 cm^3
• 极化性: 47.717304 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -6.88
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6