N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 403893
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(ncc(CN2CC(CN3CCOCC3)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-2-5-19(6-3-1)13-23-22-24-14-21(15-25-22)18-27-8-4-7-20(17-27)16-26-9-11-28-12-10-26/h1-3,5-6,14-15,20H,4,7-13,16-18H2,(H,23,24,25)
• InChIKey: VZYJRWGWWPJZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5576924
• LogD (pH = 7.4): 0.97345185
• Log P: 2.1776326
• 摩尔折射率: 115.2622 cm^3
• 极化性: 43.659782 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.42
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7