7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 830148
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C15H18N6O2/c1-2-16-15-17-7-10(8-18-15)14(23)21-5-3-11-12(4-6-21)19-9-20-13(11)22/h7-9H,2-6H2,1H3,(H,16,17,18)(H,19,20,22)
• InChIKey: DCLXMHGEFKCGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

Provided by Chembridge

• LOG S: -1.56
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -1.46

JChem

• 摩尔折射率: 87.9341 cm^3
• 极化性: 31.237494 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.374112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0461107
• LogD (pH = 7.4): -1.0500268
• Log P: -1.0459656