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

• ChemBase编号: 839113
• 分子式: C19H27N5S2
• 平均质量: 389.58118
• 单一同位素质量: 389.17078789
• SMILES: n1c(nccc1C1CN(Cc2nccs2)CCC1)SCCN1CCCC1
• Canonical SMILES: C1CN(Cc2nccs2)CC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C19H27N5S2/c1-2-9-23(8-1)11-13-26-19-21-6-5-17(22-19)16-4-3-10-24(14-16)15-18-20-7-12-25-18/h5-7,12,16H,1-4,8-11,13-15H2
• InChIKey: AHXAOSJFCFRKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4263164
• LogD (pH = 7.4): 1.5898426
• Log P: 2.751831
• 摩尔折射率: 110.5023 cm^3
• 极化性: 42.59923 Å^3
• 极化表面积: 45.15 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: 2.31
• LOG S: -3.02
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7