2-(dimethylamino)-7-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 341795
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)C1ON=C(C1)C(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-10(2)13-9-14(25-20-13)16(24)22-7-5-11-12(6-8-22)18-17(21(3)4)19-15(11)23/h10,14H,5-9H2,1-4H3,(H,18,19,23)
• InChIKey: QMHUYICAXLZCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.015828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36283422
• LogD (pH = 7.4): 0.40576747
• Log P: 0.41577312
• 摩尔折射率: 94.0962 cm^3
• 极化性: 35.375298 Å^3
• 极化表面积: 86.6 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.63
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3