2-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 375661
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(onc1CCNC(=O)c1nc(nc2c1CCCC2)N)C1CCCC1
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H24N6O2/c19-18-21-13-8-4-3-7-12(13)15(23-18)16(25)20-10-9-14-22-17(26-24-14)11-5-1-2-6-11/h11H,1-10H2,(H,20,25)(H2,19,21,23)
• InChIKey: AYGDAYFBFOPWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5163379
• LogD (pH = 7.4): 2.5167148
• Log P: 2.5167196
• 摩尔折射率: 98.5109 cm^3
• 极化性: 35.861267 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.02
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 5