5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine

• ChemBase编号: 772676
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N5O/c1-13-17(11-21-14(2)22-13)19(25)23-8-5-16(6-9-23)18-20-7-10-24(18)12-15-3-4-15/h7,10-11,15-16H,3-6,8-9,12H2,1-2H3
• InChIKey: OLQYQRXGBALBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC传统名: 5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine
• 别名: 5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54873425
• LogD (pH = 7.4): 1.232314
• Log P: 1.2634655
• 摩尔折射率: 96.8404 cm^3
• 极化性: 36.356693 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: 0.21
• LOG S: -3.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4