N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 713913
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(ncnc1CCN(C(=O)[C@@H]1OCCC1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ncnc2c1CCN(CC2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C18H24N6O2/c1-23-11-13(10-22-23)9-19-17-14-4-6-24(7-5-15(14)20-12-21-17)18(25)16-3-2-8-26-16/h10-12,16H,2-9H2,1H3,(H,19,20,21)/t16-/m1/s1
• InChIKey: GRZDZGDUTCYZIT-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-[(2R)-tetrahydrofuran-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.068336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18641499
• LogD (pH = 7.4): 0.2388881
• Log P: 0.23960073
• 摩尔折射率: 110.786 cm^3
• 极化性: 36.730446 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.77
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4