2-ethyl-5-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 715123
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H25N5O/c1-3-17-20-12-16(13-21-17)18(24)23-9-5-15(6-10-23)4-8-22-11-7-19-14(22)2/h7,11-13,15H,3-6,8-10H2,1-2H3
• InChIKey: BMHQEDVHDDVZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.24176636
• LogD (pH = 7.4): 1.092087
• Log P: 1.3437798
• 摩尔折射率: 94.1546 cm^3
• 极化性: 35.243267 Å^3
• 极化表面积: 63.91 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: -0.15
• LOG S: -2.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5