methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 821605
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncc(CN(C(c2ncccc2)C)C)cn1)N1CCOCC1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O/c1-14(16-5-3-4-6-18-16)21(2)13-15-11-19-17(20-12-15)22-7-9-23-10-8-22/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: XCCRMSBQPKECDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5209959
• LogD (pH = 7.4): 1.6424423
• Log P: 1.7164985
• 摩尔折射率: 91.1415 cm^3
• 极化性: 34.5885 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.04
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5