3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propane-1,2-diol

• ChemBase编号: 485176
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC(O)CO
• Canonical SMILES: OCC(CNc1nc(nc2c1CCNCC2)C1CCCC1)O
• InChI: InChI=1S/C16H26N4O2/c21-10-12(22)9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-3-1-2-4-11/h11-12,17,21-22H,1-10H2,(H,18,19,20)
• InChIKey: XYKPGEAYVRMLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propane-1,2-diol
• IUPAC传统名: 3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propane-1,2-diol
• 别名: 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.991713
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.446091
• LogD (pH = 7.4): -1.2470889
• Log P: 0.8760097
• 摩尔折射率: 87.4448 cm^3
• 极化性: 32.860832 Å^3
• 极化表面积: 90.3 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: 4
• Log P: -0.1
• LOG S: -0.34
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5