N-ethyl-4-{[2-(pyrazin-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 588151
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(ncnc1CCN(C(=O)NCC)CC2)NCCc1nccnc1
• Canonical SMILES: CCNC(=O)N1CCc2c(CC1)ncnc2NCCc1cnccn1
• InChI: InChI=1S/C17H23N7O/c1-2-19-17(25)24-9-4-14-15(5-10-24)22-12-23-16(14)21-6-3-13-11-18-7-8-20-13/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,25)(H,21,22,23)
• InChIKey: OYYVCYIDGFYVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[2-(pyrazin-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-ethyl-4-{[2-(pyrazin-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-ethyl-4-[(2-pyrazin-2-ylethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.776884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.559208
• LogD (pH = 7.4): -0.5025863
• Log P: -0.5018133
• 摩尔折射率: 96.3283 cm^3
• 极化性: 35.61087 Å^3
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.24
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 5