N4-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 762328
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1ncsc1)CC2)NCCOC
• Canonical SMILES: COCCNc1nc(N)nc2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C15H20N6O2S/c1-23-7-4-17-13-10-2-5-21(14(22)12-8-24-9-18-12)6-3-11(10)19-15(16)20-13/h8-9H,2-7H2,1H3,(H3,16,17,19,20)
• InChIKey: VDLCZYDENSYBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.718378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7882036
• LogD (pH = 7.4): 0.27142653
• Log P: 0.34533745
• 摩尔折射率: 94.7271 cm^3
• 极化性: 33.990948 Å^3
• 极化表面积: 106.26 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: 2
• Log P: 0.02
• LOG S: -3.07
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5