2-methyl-7-(1,2-oxazole-3-carbonyl)-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 607516
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1nocc1)CC2)NCC1COCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NCC1COCC1)C(=O)c1nocc1
• InChI: InChI=1S/C18H23N5O3/c1-12-20-15-3-7-23(18(24)16-5-9-26-22-16)6-2-14(15)17(21-12)19-10-13-4-8-25-11-13/h5,9,13H,2-4,6-8,10-11H2,1H3,(H,19,20,21)
• InChIKey: IQPLOQVKNZLIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(1,2-oxazole-3-carbonyl)-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-7-(1,2-oxazole-3-carbonyl)-N-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(isoxazol-3-ylcarbonyl)-2-methyl-N-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.661829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49684978
• LogD (pH = 7.4): 0.9033726
• Log P: 0.91208893
• 摩尔折射率: 98.4889 cm^3
• 极化性: 35.74487 Å^3
• 极化表面积: 93.38 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: 1
• Log P: -0.88
• LOG S: -2.36
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4