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

• ChemBase编号: 741931
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2cc(ncn2)OC)CCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-23-16-9-15(19-12-20-16)21-7-2-3-14(11-21)17-18-6-8-22(17)10-13-4-5-13/h6,8-9,12-14H,2-5,7,10-11H2,1H3
• InChIKey: PUFRAAXYFGJWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6262408
• LogD (pH = 7.4): 2.510984
• Log P: 2.6234808
• 摩尔折射率: 90.1175 cm^3
• 极化性: 33.568188 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: 1.89
• LOG S: -3.1
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5