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

• ChemBase编号: 350434
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1c(nccc1C1CN(Cc2cocc2)CCC1)SCCN1CCCC1
• Canonical SMILES: C1CN(Cc2cocc2)CC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-2-9-23(8-1)11-13-26-20-21-7-5-19(22-20)18-4-3-10-24(15-18)14-17-6-12-25-16-17/h5-7,12,16,18H,1-4,8-11,13-15H2
• InChIKey: LAAJXJQOOXDKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-3-ylmethyl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-[1-(furan-3-ylmethyl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(3-furylmethyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9847357
• LogD (pH = 7.4): 1.5181116
• Log P: 3.1601174
• 摩尔折射率: 108.4803 cm^3
• 极化性: 41.686047 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.79
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7