7-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 676664
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-13-16(11-19-17-4-7-20-23(13)17)18(24)21-14-5-8-22(9-6-14)12-15-3-2-10-25-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,21,24)
• InChIKey: OKJYIXLKBWBJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.821902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2438707
• LogD (pH = 7.4): 0.514953
• Log P: 1.5910109
• 摩尔折射率: 109.852 cm^3
• 极化性: 37.096138 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4