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

• ChemBase编号: 364299
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NC2COCCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(CC1)ncnc2NC1CCCOC1
• InChI: InChI=1S/C18H23N5O3/c1-12-16(26-11-21-12)18(24)23-6-4-14-15(5-7-23)19-10-20-17(14)22-13-3-2-8-25-9-13/h10-11,13H,2-9H2,1H3,(H,19,20,22)
• InChIKey: AOERXZPGSZGFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methyl-1,3-oxazole-5-carbonyl)-N-(oxan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(4-methyl-1,3-oxazole-5-carbonyl)-N-(oxan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-N-(tetrahydro-2H-pyran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.623907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14256112
• LogD (pH = 7.4): -0.091037564
• Log P: -0.090338506
• 摩尔折射率: 97.6339 cm^3
• 极化性: 35.740295 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3