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

• ChemBase编号: 857399
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1(c(ncc1)C1CCN(c2ncccn2)CC1)CC1CC1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H21N5/c1-6-18-16(19-7-1)20-9-4-14(5-10-20)15-17-8-11-21(15)12-13-2-3-13/h1,6-8,11,13-14H,2-5,9-10,12H2
• InChIKey: NWFGJUOARBXNRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1581856
• LogD (pH = 7.4): 1.9781277
• Log P: 2.1151156
• 摩尔折射率: 83.1273 cm^3
• 极化性: 31.043924 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: 2.11
• LOG S: -3.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4