N4-cyclopentyl-7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 791866
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(nc2c1CCN(C(=O)C1COCC1)CC2)N)NC1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CCCC1)C(=O)C1CCOC1
• InChI: InChI=1S/C18H27N5O2/c19-18-21-15-6-9-23(17(24)12-7-10-25-11-12)8-5-14(15)16(22-18)20-13-3-1-2-4-13/h12-13H,1-11H2,(H3,19,20,21,22)
• InChIKey: VBKKMNDANKHESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopentyl-7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclopentyl-7-(oxolane-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopentyl-7-(tetrahydrofuran-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.719513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14783162
• LogD (pH = 7.4): 0.9076446
• Log P: 0.9805419
• 摩尔折射率: 98.5856 cm^3
• 极化性: 36.33504 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3