5-(3-phenylpiperazine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 419729
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2cnc(nc2)N2CCCC2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c25-18(16-12-21-19(22-13-16)23-9-4-5-10-23)24-11-8-20-17(14-24)15-6-2-1-3-7-15/h1-3,6-7,12-13,17,20H,4-5,8-11,14H2
• InChIKey: GDIHPWTXEJIRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpiperazine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-(3-phenylpiperazine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[(3-phenylpiperazin-1-yl)carbonyl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08234168
• LogD (pH = 7.4): 1.5723002
• Log P: 1.7886671
• 摩尔折射率: 98.5479 cm^3
• 极化性: 36.90617 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3