5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 343072
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(ncc(CN2CC(N(CC2)C(C)C)CC)cn1)N1CCCCC1
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C19H33N5/c1-4-18-15-22(10-11-24(18)16(2)3)14-17-12-20-19(21-13-17)23-8-6-5-7-9-23/h12-13,16,18H,4-11,14-15H2,1-3H3
• InChIKey: IOFQXIJXCFAMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2-(piperidin-1-yl)pyrimidine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05089337
• LogD (pH = 7.4): 1.5047807
• Log P: 3.1879282
• 摩尔折射率: 101.9419 cm^3
• 极化性: 38.903507 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.9
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5