N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 537363
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-15-20(13-23-21-8-9-24-27(15)21)22(28)25-18-7-4-10-26(14-18)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,8-9,13,18-19H,4,7,10-12,14H2,1H3,(H,25,28)
• InChIKey: OGZDWXZRFUNKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.805515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32476822
• LogD (pH = 7.4): 1.4316843
• Log P: 2.5238492
• 摩尔折射率: 120.4761 cm^3
• 极化性: 41.22549 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.28
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3