N-methyl-4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholine-2-carboxamide

• ChemBase编号: 470679
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(C(=O)N2CC(C(=O)NC)OCC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: CNC(=O)C1OCCN(C1)C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-20-17(25)15-12-24(10-11-27-15)18(26)16-13-6-2-3-7-14(13)21-19(22-16)23-8-4-5-9-23/h15H,2-12H2,1H3,(H,20,25)
• InChIKey: AEBUSHBAFNYMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholine-2-carboxamide
• IUPAC传统名: N-methyl-4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholine-2-carboxamide
• 别名: N-methyl-4-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.519024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1404058
• LogD (pH = 7.4): 1.1405464
• Log P: 1.1405483
• 摩尔折射率: 101.8194 cm^3
• 极化性: 37.931255 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3