4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 397795
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc(C(=O)N2CCN(C(=O)c3occc3)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O3/c28-20(18-8-5-15-30-18)25-11-13-26(14-12-25)21(29)19-16-6-1-2-7-17(16)23-22(24-19)27-9-3-4-10-27/h5,8,15H,1-4,6-7,9-14H2
• InChIKey: RJUJOLWYCSEIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2406664
• LogD (pH = 7.4): 2.240809
• Log P: 2.2408106
• 摩尔折射率: 113.5788 cm^3
• 极化性: 41.6398 Å^3
• 极化表面积: 82.78 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: 0
• Log P: 2.16
• LOG S: -4.46
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3