4-[1-(oxan-4-yl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 747506
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: N1(CC(c2nc(ncc2)SCCN2CCCC2)CCC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C20H32N4OS/c1-2-10-23(9-1)12-15-26-20-21-8-5-19(22-20)17-4-3-11-24(16-17)18-6-13-25-14-7-18/h5,8,17-18H,1-4,6-7,9-16H2
• InChIKey: SIGRKKNVKZBRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(oxan-4-yl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-[1-(oxan-4-yl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 2-{[2-(1-pyrrolidinyl)ethyl]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): -3.5489674
• LogD (pH = 7.4): -0.06923166
• Log P: 2.2565846
• 摩尔折射率: 109.8298 cm^3
• 极化性: 42.561283 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.7
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6