N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 791242
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n12c(nc(cc1NCC1N(CCN(C1)C)C)C)ccn2
• Canonical SMILES: CN1CCN(C(C1)CNc1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C14H22N6/c1-11-8-14(20-13(17-11)4-5-16-20)15-9-12-10-18(2)6-7-19(12)3/h4-5,8,12,15H,6-7,9-10H2,1-3H3
• InChIKey: XVDQNHVBCARIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,4-dimethyl-2-piperazinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3551252
• LogD (pH = 7.4): -0.5805228
• Log P: 0.2719431
• 摩尔折射率: 91.5516 cm^3
• 极化性: 30.499374 Å^3
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.38
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 3