5-methyl-4-[1-(oxan-4-yl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 544346
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(nc(ncc1C)SCc1cnccc1)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C1CCOCC1)SCc1cccnc1
• InChI: InChI=1S/C21H28N4OS/c1-16-12-23-21(27-15-17-4-2-8-22-13-17)24-20(16)18-5-3-9-25(14-18)19-6-10-26-11-7-19/h2,4,8,12-13,18-19H,3,5-7,9-11,14-15H2,1H3
• InChIKey: UONACOWRKXPITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-(oxan-4-yl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-[1-(oxan-4-yl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• 别名: 5-methyl-2-[(3-pyridinylmethyl)thio]-4-[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12419523
• LogD (pH = 7.4): 1.64485
• Log P: 3.0082722
• 摩尔折射率: 111.6126 cm^3
• 极化性: 43.01314 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -4.18
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5