2-amino-6-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 377589
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(nc(cc1C(=O)NC1CN(c2nccnc2)CCC1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC1CCCN(C1)c1cnccn1)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)8-14-9-15(24-18(19)23-14)17(26)22-13-4-3-7-25(11-13)16-10-20-5-6-21-16/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,22,26)(H2,19,23,24)
• InChIKey: NLCMDQGNTWDUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.234433
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4569571
• LogD (pH = 7.4): 1.4576886
• Log P: 1.457698
• 摩尔折射率: 101.0683 cm^3
• 极化性: 37.252724 Å^3
• 极化表面积: 109.92 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: 2
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5