6-(2-hydroxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 383072
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1nn2c(c1)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)Nc1sc2c(c1C(=O)NC)CCCC2
• InChI: InChI=1S/C19H21N5O3S/c1-20-18(27)16-12-4-2-3-5-14(12)28-19(16)22-17(26)13-8-15-21-9-11(6-7-25)10-24(15)23-13/h8-10,25H,2-7H2,1H3,(H,20,27)(H,22,26)
• InChIKey: VLCORDGNZBUGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.200495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9074585
• LogD (pH = 7.4): 2.9068143
• Log P: 2.9074671
• 摩尔折射率: 118.1671 cm^3
• 极化性: 39.15562 Å^3
• 极化表面积: 108.62 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: 5
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.46
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 5