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

• ChemBase编号: 685453
• 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(c2nc(ccn2)OC)CCC1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-23-15-6-7-19-17(20-15)22-9-2-3-14(12-22)16-18-8-10-21(16)11-13-4-5-13/h6-8,10,13-14H,2-5,9,11-12H2,1H3
• InChIKey: OVLJJTYHSDULPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7308786
• LogD (pH = 7.4): 2.595699
• Log P: 2.7078092
• 摩尔折射率: 89.75 cm^3
• 极化性: 33.57244 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: 2.98
• LOG S: -4.03
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5