{2-[2-amino-4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}urea

• ChemBase编号: 415469
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nc(nc2c1CCN(C(=O)CNC(=O)N)CC2)N)NC1CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(CC1)nc(nc2NC1CCC1)N
• InChI: InChI=1S/C15H23N7O2/c16-14-20-11-5-7-22(12(23)8-18-15(17)24)6-4-10(11)13(21-14)19-9-2-1-3-9/h9H,1-8H2,(H3,17,18,24)(H3,16,19,20,21)
• InChIKey: RMBXCUGNVLRPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-amino-4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[2-amino-4-(cyclobutylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethylurea
• 别名: N-{2-[2-amino-4-(cyclobutylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 14.318621
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1635733
• LogD (pH = 7.4): -1.1080974
• Log P: -1.0352001
• 摩尔折射率: 91.4691 cm^3
• 极化性: 33.251038 Å^3
• 极化表面积: 139.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.18
• LOG S: -3.1
• 极化表面积: 139.26 Å^2
• 可自由旋转的化学键: 4