2-cyclopropyl-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 655180
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H26N4O/c1-4-15-11-20(7-8-21(15)12(2)3)17(22)14-9-18-16(19-10-14)13-5-6-13/h9-10,12-13,15H,4-8,11H2,1-3H3
• InChIKey: XGFLWYHASBMVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyrimidine
• 别名: 2-cyclopropyl-5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2385084
• LogD (pH = 7.4): 1.4901655
• Log P: 2.01009
• 摩尔折射率: 87.778 cm^3
• 极化性: 33.46535 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4