1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 720268
• 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)CCn1nccc1)CC2)N)N1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H25N7O/c19-18-21-15-5-12-23(16(26)6-13-25-10-3-7-20-25)11-4-14(15)17(22-18)24-8-1-2-9-24/h3,7,10H,1-2,4-6,8-9,11-13H2,(H2,19,21,22)
• InChIKey: ICUSFDSOQPTKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 7-[3-(1H-pyrazol-1-yl)propanoyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.698614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18286155
• LogD (pH = 7.4): 0.8138143
• Log P: 0.8740063
• 摩尔折射率: 113.0542 cm^3
• 极化性: 37.246056 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4