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

• ChemBase编号: 754048
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(C(NC(=O)C3CC3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(C1CC1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-18(2)9-14(20-16(23)12-3-4-12)13-11-19-17(21-15(13)10-18)22-5-7-24-8-6-22/h11-12,14H,3-10H2,1-2H3,(H,20,23)
• InChIKey: BFLNPXOKBSRRNE-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]cyclopropanecarboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]cyclopropanecarboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.108989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7875004
• LogD (pH = 7.4): 1.792191
• Log P: 1.7922512
• 摩尔折射率: 92.2695 cm^3
• 极化性: 35.109955 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: 1.42
• LOG S: -4.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3