(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 434886
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(ncc(CN2CC(CC2)CN)cn1)N1CCOCC1
• Canonical SMILES: NCC1CCN(C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H23N5O/c15-7-12-1-2-18(10-12)11-13-8-16-14(17-9-13)19-3-5-20-6-4-19/h8-9,12H,1-7,10-11,15H2
• InChIKey: WCVUEIKGWNSKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.0999618
• LogD (pH = 7.4): -3.0718088
• Log P: -0.17177173
• 摩尔折射率: 80.2141 cm^3
• 极化性: 30.379702 Å^3
• 极化表面积: 67.51 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: -0.49
• LOG S: 0.2
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4