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

• ChemBase编号: 698455
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-4-16(5-3-1)10-20-19-21-11-17(12-22-19)13-23-14-18(15-23)24-6-8-25-9-7-24/h1-5,11-12,18H,6-10,13-15H2,(H,20,21,22)
• InChIKey: LKXYZQUYUNFBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.3010414
• LogD (pH = 7.4): 1.4710758
• Log P: 1.5555557
• 摩尔折射率: 100.8122 cm^3
• 极化性: 38.129665 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.624554
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -0.03
• LOG S: -0.64
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1