4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2S)-oxolan-2-ylmethyl]pyrimidine-5-carboxamide

• ChemBase编号: 455590
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(c(C(=O)NC[C@H]2OCCC2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H25N5O2/c1-12-14(15(22)17-10-13-4-3-9-23-13)11-18-16(19-12)21-7-5-20(2)6-8-21/h11,13H,3-10H2,1-2H3,(H,17,22)/t13-/m0/s1
• InChIKey: WMYHHPFMXYKJFE-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3629953
• LogD (pH = 7.4): 0.10769843
• Log P: 0.30796048
• 摩尔折射率: 89.9683 cm^3
• 极化性: 33.484386 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.61
• LOG S: -2.05
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4