N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 713949
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nc(c(C(=O)NCCN2C(CO)CCCC2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C19H32N6O2/c1-15-17(13-21-19(22-15)25-11-9-23(2)10-12-25)18(27)20-6-8-24-7-4-3-5-16(24)14-26/h13,16,26H,3-12,14H2,1-2H3,(H,20,27)
• InChIKey: LJLJVMNEGDTAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033768
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9298348
• LogD (pH = 7.4): -0.7071355
• Log P: 0.12804715
• 摩尔折射率: 107.8372 cm^3
• 极化性: 40.450657 Å^3
• 极化表面积: 84.83 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.94
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6