4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 626590
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)N(C)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)19-20-10-16(11-21-19)12-23-7-8-24(18(25)14-23)13-15-5-4-6-17(9-15)26-3/h4-6,9-11H,7-8,12-14H2,1-3H3
• InChIKey: CEKUWPFPRHJUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1002506
• LogD (pH = 7.4): 1.2886143
• Log P: 1.2916318
• 摩尔折射率: 102.4466 cm^3
• 极化性: 38.524796 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6