N-(2-{[7-acetyl-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 678767
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)COCC)NCCNC(=O)C
• Canonical SMILES: CCOCc1nc(NCCNC(=O)C)c2c(n1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C17H27N5O3/c1-4-25-11-16-20-15-6-10-22(13(3)24)9-5-14(15)17(21-16)19-8-7-18-12(2)23/h4-11H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: VHBNHXCCSOTCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[7-acetyl-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[7-acetyl-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
• 别名: N-(2-{[7-acetyl-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.109895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4396588
• LogD (pH = 7.4): -0.4369168
• Log P: -0.43688172
• 摩尔折射率: 96.7503 cm^3
• 极化性: 36.039513 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7