N-{1-[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 845933
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(ncn1)CCN(c1nccnc1)CC2)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ncnc2c1CCN(CC2)c1nccnc1
• InChI: InChI=1S/C18H23N7O/c1-13(26)23-14-2-7-25(11-14)18-15-3-8-24(17-10-19-5-6-20-17)9-4-16(15)21-12-22-18/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,23,26)
• InChIKey: OMCMOHDQWHRKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-(7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.978646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1465397
• LogD (pH = 7.4): 0.068711124
• Log P: 0.072304286
• 摩尔折射率: 99.9523 cm^3
• 极化性: 36.65654 Å^3
• 极化表面积: 87.14 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: 0.22
• LOG S: -3.27
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3