N4-[1-(1,3-thiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 417456
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C14H20N6S/c1-2-10(13-17-7-8-21-13)18-12-9-3-5-16-6-4-11(9)19-14(15)20-12/h7-8,10,16H,2-6H2,1H3,(H3,15,18,19,20)
• InChIKey: WZVBDHDNCBBZMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.975727
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2187247
• LogD (pH = 7.4): -0.74432963
• Log P: 1.4312721
• 摩尔折射率: 86.7767 cm^3
• 极化性: 31.735044 Å^3
• 极化表面积: 88.75 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: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -1.87
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4