2-methyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-5-propylpyrimidine

• ChemBase编号: 773739
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc(ncc2CCC)C)CCC1
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C19H29N5/c1-5-7-16-12-21-15(4)22-19(16)23-10-6-8-17(13-23)18-20-9-11-24(18)14(2)3/h9,11-12,14,17H,5-8,10,13H2,1-4H3
• InChIKey: SWHGUYGZNBXVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-5-propylpyrimidine
• IUPAC传统名: 4-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• 别名: 4-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4979787
• LogD (pH = 7.4): 4.0068507
• Log P: 4.1357145
• 摩尔折射率: 99.4338 cm^3
• 极化性: 37.138462 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5