2-{4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 820907
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C(=O)N2C(CC(=O)N)COCC2)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C19H27N5O3/c20-16(25)11-13-12-27-10-9-24(13)18(26)17-14-5-1-2-6-15(14)21-19(22-17)23-7-3-4-8-23/h13H,1-12H2,(H2,20,25)
• InChIKey: LYUUODONRNUBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: 2-{4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholin-3-yl}acetamide
• 别名: 2-(4-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.480738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0015553
• LogD (pH = 7.4): 1.001694
• Log P: 1.0016958
• 摩尔折射率: 101.547 cm^3
• 极化性: 37.931244 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4