1-methyl-3-(propan-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 382358
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C16H23N5OS/c1-11(2)13-9-14(20(3)19-13)15(22)17-7-5-12-10-23-16-18-6-4-8-21(12)16/h9-11H,4-8H2,1-3H3,(H,17,22)
• InChIKey: VXPPHCYCDQMUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazole-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41350883
• LogD (pH = 7.4): 0.8377275
• Log P: 0.95393974
• 摩尔折射率: 106.6502 cm^3
• 极化性: 35.183277 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.12
• LOG S: -3.44
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5