1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 516827
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(N2C(C(=O)NC3c4c(CCC3)cccc4)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C24H26N4O/c1-16-18-10-4-5-12-20(18)27-24(25-16)28-15-7-14-22(28)23(29)26-21-13-6-9-17-8-2-3-11-19(17)21/h2-5,8,10-12,21-22H,6-7,9,13-15H2,1H3,(H,26,29)
• InChIKey: AZBONGIDCIQEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.970825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.537446
• LogD (pH = 7.4): 4.568587
• Log P: 4.5689993
• 摩尔折射率: 114.6508 cm^3
• 极化性: 44.813114 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3