N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 834960
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)c2cnc(nc2)OC)cccn1
• Canonical SMILES: COc1ncc(cn1)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H22N6O3/c1-13(25)23-6-8-24(9-7-23)16-14(4-3-5-19-16)10-20-17(26)15-11-21-18(27-2)22-12-15/h3-5,11-12H,6-10H2,1-2H3,(H,20,26)
• InChIKey: XXMDGJYUGQVOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-methoxypyrimidine-5-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.150958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.75125486
• LogD (pH = 7.4): -0.09453238
• Log P: -0.07151743
• 摩尔折射率: 100.6257 cm^3
• 极化性: 37.174515 Å^3
• 极化表面积: 100.55 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.6
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 5