4-methyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 655624
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nc(c(C(=O)NCc2ncc(nc2)C)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H23N7O/c1-12-8-19-14(9-18-12)10-20-16(25)15-11-21-17(22-13(15)2)24-6-4-23(3)5-7-24/h8-9,11H,4-7,10H2,1-3H3,(H,20,25)
• InChIKey: ISWZXEYGLIYUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890912
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2793646
• LogD (pH = 7.4): -0.8088193
• Log P: -0.60865825
• 摩尔折射率: 96.0817 cm^3
• 极化性: 35.712772 Å^3
• 极化表面积: 87.14 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: 1
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4