1-(piperidin-3-ylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 717257
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H25N7OS/c25-16(15-11-23(22-21-15)10-13-3-1-5-18-9-13)19-7-4-14-12-26-17-20-6-2-8-24(14)17/h11-13,18H,1-10H2,(H,19,25)
• InChIKey: ZPFCJPRKVJFVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.788436
• LogD (pH = 7.4): -3.0655558
• Log P: -0.33878103
• 摩尔折射率: 115.8404 cm^3
• 极化性: 38.891705 Å^3
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.53
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 6