1-ethyl-4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazin-2-one

• ChemBase编号: 714688
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2CC(=O)N(CC2)CC)nc2c(N(CC2)c2ccccc2)cn1
• Canonical SMILES: CCN1CCN(CC1=O)c1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-21-10-11-22(13-17(21)24)18-19-12-16-15(20-18)8-9-23(16)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3
• InChIKey: PLODJBPTPGYRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazin-2-one
• 别名: 1-ethyl-4-(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.458826
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8677924
• LogD (pH = 7.4): 1.8734819
• Log P: 1.873555
• 摩尔折射率: 93.6914 cm^3
• 极化性: 34.815308 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3