4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 460224
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: c1(oc(cc1)C)C(CCN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)C
• InChI: InChI=1S/C24H36N4OS/c1-19(23-8-7-20(2)29-23)10-15-28-14-5-6-21(18-28)22-9-11-25-24(26-22)30-17-16-27-12-3-4-13-27/h7-9,11,19,21H,3-6,10,12-18H2,1-2H3
• InChIKey: RANPGKXHOBRJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-{1-[3-(5-methyl-2-furyl)butyl]-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): -1.439613
• LogD (pH = 7.4): 2.0782008
• Log P: 4.221975
• 摩尔折射率: 127.4891 cm^3
• 极化性: 48.907154 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.38
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9