N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 373323
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(N2C(C(=O)NC(CO)(C)C)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: OCC(NC(=O)C1CCCN1c1nc(C)c2c(n1)cccc2)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-13-7-4-5-8-14(13)20-17(19-12)22-10-6-9-15(22)16(24)21-18(2,3)11-23/h4-5,7-8,15,23H,6,9-11H2,1-3H3,(H,21,24)
• InChIKey: HCSPYSVSRMYNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.693161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8312299
• LogD (pH = 7.4): 1.8623704
• Log P: 1.8627828
• 摩尔折射率: 93.2057 cm^3
• 极化性: 36.619232 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.18
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4