3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 331879
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N5O/c24-17(15-12-14-4-1-2-5-16(14)21-13-15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3,6-7,12-13H,1-2,4-5,8-11H2
• InChIKey: HHGIBOJADHVWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8284086
• LogD (pH = 7.4): 1.8726578
• Log P: 1.8732514
• 摩尔折射率: 92.9902 cm^3
• 极化性: 34.33697 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.92
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2