4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 380556
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N5O/c1-13-10-17(22-14(2)21-13)19(25)24-8-3-4-16(12-24)18-20-7-9-23(18)11-15-5-6-15/h7,9-10,15-16H,3-6,8,11-12H2,1-2H3
• InChIKey: RDWCUPBRDPPSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0970435
• LogD (pH = 7.4): 1.7671399
• Log P: 1.7965183
• 摩尔折射率: 96.3144 cm^3
• 极化性: 36.360157 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: 0.85
• LOG S: -2.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4