N4-[1-(thiophen-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 414059
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C15H21N5S/c1-2-11(13-4-3-9-21-13)18-14-10-5-7-17-8-6-12(10)19-15(16)20-14/h3-4,9,11,17H,2,5-8H2,1H3,(H3,16,18,19,20)
• InChIKey: CAQGVWCZRIZMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(thiophen-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(thiophen-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(2-thienyl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.494192
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1990829
• LogD (pH = 7.4): 0.28368926
• Log P: 2.460005
• 摩尔折射率: 89.0561 cm^3
• 极化性: 32.592728 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -2.4
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4