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

• ChemBase编号: 351068
• 分子式: C19H32N4S
• 平均质量: 348.54918
• 单一同位素质量: 348.23476804
• SMILES: n1c(nccc1C1CN(CC(C)C)CCC1)SCCN1CCCC1
• Canonical SMILES: CC(CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)C
• InChI: InChI=1S/C19H32N4S/c1-16(2)14-23-11-5-6-17(15-23)18-7-8-20-19(21-18)24-13-12-22-9-3-4-10-22/h7-8,16-17H,3-6,9-15H2,1-2H3
• InChIKey: WOORULRDIGMUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylpropyl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-[1-(2-methylpropyl)piperidin-3-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-(1-isobutyl-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): -2.2911541
• LogD (pH = 7.4): 1.17884
• Log P: 3.5397017
• 摩尔折射率: 105.0985 cm^3
• 极化性: 40.76896 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: 3.77
• LOG S: -3.37
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6