2-[(2-benzylbutyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 781400
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [nH]1c(=O)c2c(nc1NCC(Cc1ccccc1)CC)CCNCC2
• Canonical SMILES: CCC(Cc1ccccc1)CNc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C19H26N4O/c1-2-14(12-15-6-4-3-5-7-15)13-21-19-22-17-9-11-20-10-8-16(17)18(24)23-19/h3-7,14,20H,2,8-13H2,1H3,(H2,21,22,23,24)
• InChIKey: AIANKILLNAHIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-benzylbutyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[(2-benzylbutyl)amino]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[(2-benzylbutyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.834889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0402548
• LogD (pH = 7.4): 0.12193837
• Log P: 1.3138616
• 摩尔折射率: 97.2501 cm^3
• 极化性: 37.094025 Å^3
• 极化表面积: 65.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6