1-[2-amino-4-(4-fluoropiperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 490247
• 分子式: C18H26FN5O
• 平均质量: 347.4303432
• 单一同位素质量: 347.2121387
• SMILES: c1(nc(nc2c1CCN(C(=O)C=C(C)C)CC2)N)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)c1nc(N)nc2c1CCN(CC2)C(=O)C=C(C)C
• InChI: InChI=1S/C18H26FN5O/c1-12(2)11-16(25)23-9-5-14-15(6-10-23)21-18(20)22-17(14)24-7-3-13(19)4-8-24/h11,13H,3-10H2,1-2H3,(H2,20,21,22)
• InChIKey: HCNXDJGKJVBNLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.698318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66901594
• LogD (pH = 7.4): 1.6642604
• Log P: 1.7242018
• 摩尔折射率: 99.0469 cm^3
• 极化性: 35.824387 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.13
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2