2-(methylsulfanyl)-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 729448
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc(ncc2)SC)CCC1
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6S/c1-26-19-22-9-7-17(23-19)24-11-4-5-15(13-24)18-21-10-12-25(18)14-16-6-2-3-8-20-16/h2-3,6-10,12,15H,4-5,11,13-14H2,1H3
• InChIKey: LGHCZUPSVYGWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(methylthio)-4-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9787697
• LogD (pH = 7.4): 3.1922536
• Log P: 3.301393
• 摩尔折射率: 106.0372 cm^3
• 极化性: 39.857376 Å^3
• 极化表面积: 59.73 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: 1.81
• LOG S: -2.12
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5