N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 622569
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nc(c(C(=O)NCCCn2cncc2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C17H25N7O/c1-14-15(16(25)19-4-3-6-23-7-5-18-13-23)12-20-17(21-14)24-10-8-22(2)9-11-24/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H,19,25)
• InChIKey: JVHJTCJLUYOIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.08844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3476913
• LogD (pH = 7.4): -0.41272956
• Log P: -0.1437419
• 摩尔折射率: 98.5195 cm^3
• 极化性: 36.237167 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6