N4-(1,2-oxazol-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 578756
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(c2c(nc1N)CCN(Cc1sccc1)CC2)NCc1nocc1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1ccon1)Cc1cccs1
• InChI: InChI=1S/C17H20N6OS/c18-17-20-15-4-7-23(11-13-2-1-9-25-13)6-3-14(15)16(21-17)19-10-12-5-8-24-22-12/h1-2,5,8-9H,3-4,6-7,10-11H2,(H3,18,19,20,21)
• InChIKey: ZBPYGMSCCVQGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.51865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3867545
• LogD (pH = 7.4): 0.715747
• Log P: 2.074446
• 摩尔折射率: 100.9404 cm^3
• 极化性: 36.360867 Å^3
• 极化表面积: 93.1 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: 1.64
• LOG S: -2.19
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5