N-[2-(furan-2-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 379304
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCc1occc1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCc1ccco1
• InChI: InChI=1S/C19H24N4O2/c24-18(20-10-9-14-6-5-13-25-14)17-15-7-1-2-8-16(15)21-19(22-17)23-11-3-4-12-23/h5-6,13H,1-4,7-12H2,(H,20,24)
• InChIKey: AJDCBZXTZZWAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.427954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.873218
• LogD (pH = 7.4): 2.873377
• Log P: 2.8733792
• 摩尔折射率: 97.1683 cm^3
• 极化性: 35.798996 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 4.05
• LOG S: -5.62
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5