1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 773588
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c12=NCCCn1c(CC(=O)N1C(CCN3CCCC3)CCCC1)cs2
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H30N4OS/c24-18(14-17-15-25-19-20-8-5-12-23(17)19)22-11-2-1-6-16(22)7-13-21-9-3-4-10-21/h15-16H,1-14H2
• InChIKey: GSGLNWVCGKDPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-(2-oxo-2-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5660222
• LogD (pH = 7.4): -1.038454
• Log P: 1.0451298
• 摩尔折射率: 105.7842 cm^3
• 极化性: 40.253937 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5