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

• ChemBase编号: 593012
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: n1c(c2c(nc1N)CCN(c1nc(ccn1)N)CC2)NCc1nocc1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1nocc1)c1nccc(n1)N
• InChI: InChI=1S/C16H19N9O/c17-13-1-5-19-16(22-13)25-6-2-11-12(3-7-25)21-15(18)23-14(11)20-9-10-4-8-26-24-10/h1,4-5,8H,2-3,6-7,9H2,(H2,17,19,22)(H3,18,20,21,23)
• InChIKey: MEIONMUAAXPUFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.514114
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.0244405
• LogD (pH = 7.4): 0.3768147
• Log P: 0.84901893
• 摩尔折射率: 101.5606 cm^3
• 极化性: 34.8755 Å^3
• 极化表面积: 144.9 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: 6
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 144.9 Å^2
• 可自由旋转的化学键: 4