N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 682846
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H26N4O2/c25-18-15-7-1-2-8-16(15)22-17(23-18)9-12-21-19(26)20(10-3-4-11-20)24-13-5-6-14-24/h1-2,7-8H,3-6,9-14H2,(H,21,26)(H,22,23,25)
• InChIKey: IZPDNICEKDGDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.952175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4332573
• LogD (pH = 7.4): 0.14869137
• Log P: 1.4242332
• 摩尔折射率: 102.3158 cm^3
• 极化性: 38.36043 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5