N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 714708
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(16-14-18-20-9-5-13-24(18)22-16)21-10-4-12-23-11-3-7-15-6-1-2-8-17(15)23/h1-2,5-6,8-9,13-14H,3-4,7,10-12H2,(H,21,25)
• InChIKey: YKVMGIFASCYLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.276019
• LogD (pH = 7.4): 2.5621226
• Log P: 2.567321
• 摩尔折射率: 108.6703 cm^3
• 极化性: 36.207497 Å^3
• 极化表面积: 62.53 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: 1.77
• LOG S: -3.16
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5