4-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 466927
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc(n1)CNC(=O)c1c(nco1)C)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C(c1ocnc1C)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O2/c1-12-6-5-7-14-16(12)22-15(23-18(14)24-8-3-4-9-24)10-20-19(25)17-13(2)21-11-26-17/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,25)
• InChIKey: SHLXTMACGCCDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.856456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3810372
• LogD (pH = 7.4): 2.3903475
• Log P: 2.3904817
• 摩尔折射率: 99.4016 cm^3
• 极化性: 37.60762 Å^3
• 极化表面积: 84.15 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: 2.15
• LOG S: -5.23
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4