N4-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 751737
• 分子式: C15H22N8S
• 平均质量: 346.45378
• 单一同位素质量: 346.16881374
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)NC(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(Nc1nc(NC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C15H22N8S/c1-8(13-22-23-14(16)24-13)18-12-10-4-6-17-7-5-11(10)20-15(21-12)19-9-2-3-9/h8-9,17H,2-7H2,1H3,(H2,16,23)(H2,18,19,20,21)
• InChIKey: DHKHWHYZSUOSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N~2~-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.117306
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.8704503
• LogD (pH = 7.4): -1.5201732
• Log P: 0.6475957
• 摩尔折射率: 99.2538 cm^3
• 极化性: 34.999706 Å^3
• 极化表面积: 113.67 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: -0.78
• LOG S: -1.36
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 5