2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 632637
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2nc(nc(c2)C)N)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H23N7O/c1-12-10-14(22-17(18)21-12)16(25)20-11-13-4-3-5-19-15(13)24-8-6-23(2)7-9-24/h3-5,10H,6-9,11H2,1-2H3,(H,20,25)(H2,18,21,22)
• InChIKey: UPMAQTPUKDUEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09236
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4489964
• LogD (pH = 7.4): 0.23838805
• Log P: 0.547554
• 摩尔折射率: 98.8112 cm^3
• 极化性: 35.978638 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4