4-cyclobutyl-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase编号: 444976
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H29N5O/c1-15-13-18(16-5-3-6-16)23-20(22-15)25-9-4-7-17(14-25)19-21-8-10-24(19)11-12-26-2/h8,10,13,16-17H,3-7,9,11-12,14H2,1-2H3
• InChIKey: XIICBZYMZHAXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidine
• IUPAC传统名: 4-cyclobutyl-2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidine
• 别名: 4-cyclobutyl-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9491165
• LogD (pH = 7.4): 2.8215153
• Log P: 2.9305754
• 摩尔折射率: 103.258 cm^3
• 极化性: 38.947533 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6