2-cyclopropyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine

• ChemBase编号: 419099
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-18(15-10-20-17(21-11-15)14-6-7-14)22-9-8-19-16(12-22)13-4-2-1-3-5-13/h1-5,10-11,14,16,19H,6-9,12H2
• InChIKey: RKPKITAPVPRAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.015268013
• LogD (pH = 7.4): 1.5082966
• Log P: 1.7247037
• 摩尔折射率: 88.6559 cm^3
• 极化性: 33.847588 Å^3
• 极化表面积: 58.12 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: 0.11
• LOG S: -2.85
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3