N-methyl-5-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 721712
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H20N8/c1-12(2)15-10-17(26-16(20-15)7-8-19-26)25(3)11-13-5-4-6-14(9-13)18-21-23-24-22-18/h4-10,12H,11H2,1-3H3,(H,21,22,23,24)
• InChIKey: RNKMGJPWUCVMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 4.2919536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1404727
• LogD (pH = 7.4): 1.6317811
• Log P: 3.230233
• 摩尔折射率: 123.2232 cm^3
• 极化性: 37.57524 Å^3
• 极化表面积: 87.89 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.8
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 5