5-(methoxymethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 657945
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(nc(cc1NCCc1nc3c(c(n1)C)CCCC3)COC)ccn2
• Canonical SMILES: COCc1cc(NCCc2nc(C)c3c(n2)CCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C19H24N6O/c1-13-15-5-3-4-6-16(15)24-17(22-13)7-9-20-19-11-14(12-26-2)23-18-8-10-21-25(18)19/h8,10-11,20H,3-7,9,12H2,1-2H3
• InChIKey: NMNFTLPZDWXEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(methoxymethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(methoxymethyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.199687
• LogD (pH = 7.4): 2.2039928
• Log P: 2.204048
• 摩尔折射率: 111.4025 cm^3
• 极化性: 37.558384 Å^3
• 极化表面积: 77.23 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.73
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6