2-ethyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 540643
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C18H25N5O/c1-4-16-20-10-15(11-21-16)18(24)22-8-5-6-14(12-22)17-19-7-9-23(17)13(2)3/h7,9-11,13-14H,4-6,8,12H2,1-3H3
• InChIKey: KJZRQRBBLGAPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1777779
• LogD (pH = 7.4): 1.8364913
• Log P: 1.8644664
• 摩尔折射率: 93.9472 cm^3
• 极化性: 35.31773 Å^3
• 极化表面积: 63.91 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: 0.31
• LOG S: -3.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4