4-methyl-2-(4-methylpiperazin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 510616
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(nc(c(C(=O)NCc2nn3c(c2)CNCC3)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N8O/c1-13-16(12-21-18(22-13)25-7-5-24(2)6-8-25)17(27)20-10-14-9-15-11-19-3-4-26(15)23-14/h9,12,19H,3-8,10-11H2,1-2H3,(H,20,27)
• InChIKey: FJOZYGXBWZVJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8904295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3356137
• LogD (pH = 7.4): -1.1967602
• Log P: -0.5699985
• 摩尔折射率: 115.8639 cm^3
• 极化性: 38.791367 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 4