1-[2-amino-4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 593432
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(nc2c1CCN(C(=O)CCCn1cncc1)CC2)N)NC1CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H25N7O/c19-18-22-15-6-10-25(16(26)2-1-8-24-11-7-20-12-24)9-5-14(15)17(23-18)21-13-3-4-13/h7,11-13H,1-6,8-10H2,(H3,19,21,22,23)
• InChIKey: PINCTBRUUKFYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-amino-4-(cyclopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: N~4~-cyclopropyl-7-[4-(1H-imidazol-1-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.719511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.396709
• LogD (pH = 7.4): 0.122922
• Log P: 0.26451477
• 摩尔折射率: 102.1927 cm^3
• 极化性: 37.252262 Å^3
• 极化表面积: 101.96 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6