(4-{[(3-methoxypyrazin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 329847
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(N(CC2(CO)CCOCC2)C)c(nccn1)OC
• Canonical SMILES: OCC1(CCOCC1)CN(c1nccnc1OC)C
• InChI: InChI=1S/C13H21N3O3/c1-16(11-12(18-2)15-6-5-14-11)9-13(10-17)3-7-19-8-4-13/h5-6,17H,3-4,7-10H2,1-2H3
• InChIKey: CAOGAGNUIQUIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(3-methoxypyrazin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(3-methoxypyrazin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(3-methoxy-2-pyrazinyl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19614834
• LogD (pH = 7.4): 0.19620442
• Log P: 0.19620515
• 摩尔折射率: 72.7293 cm^3
• 极化性: 27.555704 Å^3
• 极化表面积: 67.71 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: 1
• Log P: 1.28
• LOG S: -2.24
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5