N4-[(3S,4R)-4-methoxyoxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 594725
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(nc(nc2c1CCNCC2)N)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C13H21N5O2/c1-19-11-7-20-6-10(11)16-12-8-2-4-15-5-3-9(8)17-13(14)18-12/h10-11,15H,2-7H2,1H3,(H3,14,16,17,18)/t10-,11-/m0/s1
• InChIKey: BZTMBVKHGQJVSW-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3S,4R)-4-methoxyoxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(3S,4R)-4-methoxyoxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.022354
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.9209096
• LogD (pH = 7.4): -2.4387941
• Log P: -0.26238868
• 摩尔折射率: 78.0692 cm^3
• 极化性: 28.726057 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.78
• LOG S: 0.44
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 3