1-(4-{[2-(4-fluorophenoxy)ethyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 427152
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNc1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-22-18-8-11-24(14(2)25)10-7-17(18)19(23-13)21-9-12-26-16-5-3-15(20)4-6-16/h3-6H,7-12H2,1-2H3,(H,21,22,23)
• InChIKey: SRKSVHLGSUEJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-fluorophenoxy)ethyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-fluorophenoxy)ethyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(4-fluorophenoxy)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.770048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7051961
• LogD (pH = 7.4): 2.101777
• Log P: 2.1101606
• 摩尔折射率: 98.9233 cm^3
• 极化性: 36.613323 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5