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

• ChemBase编号: 783127
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(c(cc(n1)C(=O)NCCCN1c3c(CCC1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-15(2)19-13-17(25-21-23-14-24-27(19)21)20(28)22-10-6-12-26-11-5-8-16-7-3-4-9-18(16)26/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,22,28)
• InChIKey: RDYGSQYSFJCAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9226553
• LogD (pH = 7.4): 3.208759
• Log P: 3.2139575
• 摩尔折射率: 122.6469 cm^3
• 极化性: 40.786392 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6