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

• ChemBase编号: 594194
• 分子式: C22H34N4S
• 平均质量: 386.59716
• 单一同位素质量: 386.25041811
• SMILES: n1c(nccc1C1CN(CC2CC=CCC2)CCC1)SCCN1CCCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C22H34N4S/c1-2-7-19(8-3-1)17-26-14-6-9-20(18-26)21-10-11-23-22(24-21)27-16-15-25-12-4-5-13-25/h1-2,10-11,19-20H,3-9,12-18H2
• InChIKey: SPRVECQWUVNPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(3-cyclohexen-1-ylmethyl)-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): -2.0283139
• LogD (pH = 7.4): 1.2596151
• Log P: 4.04776
• 摩尔折射率: 118.2159 cm^3
• 极化性: 45.33097 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7