methyl 2-{3-oxo-1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperazin-2-yl}acetate

• ChemBase编号: 561441
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C20H27N5O4/c1-29-16(26)12-15-18(27)21-8-11-25(15)19(28)17-13-6-2-3-7-14(13)22-20(23-17)24-9-4-5-10-24/h15H,2-12H2,1H3,(H,21,27)
• InChIKey: JTDSQJHGZRODIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-oxo-1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{3-oxo-1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperazin-2-yl}acetate
• 别名: methyl (3-oxo-1-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.511851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0482773
• LogD (pH = 7.4): 1.048412
• Log P: 1.0484139
• 摩尔折射率: 106.329 cm^3
• 极化性: 39.88489 Å^3
• 极化表面积: 104.73 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: 1
• Log P: 2.04
• LOG S: -2.66
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4