N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]cyclopentanecarboxamide

• ChemBase编号: 781345
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc2c(C(NC(=O)C3CCCC3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(C1CCCC1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-20(2)11-16(22-18(25)14-5-3-4-6-14)15-13-21-19(23-17(15)12-20)24-7-9-26-10-8-24/h13-14,16H,3-12H2,1-2H3,(H,22,25)
• InChIKey: IUSOGZXNLLLYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]cyclopentanecarboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.214618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6766376
• LogD (pH = 7.4): 2.6813283
• Log P: 2.6813886
• 摩尔折射率: 101.4715 cm^3
• 极化性: 38.784615 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3