7-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 818791
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(C(=O)N2CCc3c(=O)[nH]c(nc3CC2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCc2c(CC1)nc([nH]c2=O)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-17-16-18-9(2)13(24-16)15(23)21-7-5-11-12(6-8-21)19-10(3)20-14(11)22/h4-8H2,1-3H3,(H,17,18)(H,19,20,22)
• InChIKey: JZXXIIUZUACUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14594878
• LogD (pH = 7.4): -0.1513215
• Log P: -0.1456901
• 摩尔折射率: 94.8716 cm^3
• 极化性: 34.424778 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.02
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3