4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 360694
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(c2cc(ncn2)OC)CCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5O/c1-24-17-10-16(20-13-21-17)22-8-3-6-15(12-22)18-19-7-9-23(18)11-14-4-2-5-14/h7,9-10,13-15H,2-6,8,11-12H2,1H3
• InChIKey: BMHFSIXYNJXXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0708096
• LogD (pH = 7.4): 2.9555526
• Log P: 3.0680494
• 摩尔折射率: 94.7185 cm^3
• 极化性: 35.406662 Å^3
• 极化表面积: 56.07 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: 2.46
• LOG S: -3.69
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5