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

• ChemBase编号: 680339
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1c(c2c(nc1N)CCN(c1nccs1)CC2)NCC1OCCC1
• Canonical SMILES: Nc1nc(NCC2CCCO2)c2c(n1)CCN(CC2)c1nccs1
• InChI: InChI=1S/C16H22N6OS/c17-15-20-13-4-7-22(16-18-5-9-24-16)6-3-12(13)14(21-15)19-10-11-2-1-8-23-11/h5,9,11H,1-4,6-8,10H2,(H3,17,19,20,21)
• InChIKey: YYJIFELZKUYUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.587765
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2887396
• LogD (pH = 7.4): 1.6178682
• Log P: 1.9193531
• 摩尔折射率: 97.3404 cm^3
• 极化性: 35.02527 Å^3
• 极化表面积: 89.19 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: 2
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4