2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 688071
• 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)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-20(13-23-21-8-10-24-27(16)21)22(28)26-11-4-7-19(15-26)25-12-9-17-5-2-3-6-18(17)14-25/h2-3,5-6,8,10,13,19H,4,7,9,11-12,14-15H2,1H3
• InChIKey: IIZVDSLROZCITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.123445176
• LogD (pH = 7.4): 1.6461041
• Log P: 2.399097
• 摩尔折射率: 120.9476 cm^3
• 极化性: 41.300262 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2