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

• ChemBase编号: 447005
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(ccn2)C)CCC1
• Canonical SMILES: Cc1ccnc(n1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5/c1-13-6-7-19-17(20-13)22-9-2-3-15(12-22)16-18-8-10-21(16)11-14-4-5-14/h6-8,10,14-15H,2-5,9,11-12H2,1H3
• InChIKey: YFTKOPBLTMPCOQ-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-methylpyrimidine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-methylpyrimidine
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.456862
• LogD (pH = 7.4): 2.290713
• Log P: 2.402393
• 摩尔折射率: 87.5648 cm^3
• 极化性: 32.8066 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4