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

• ChemBase编号: 395237
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CNC)CC2)NCc1c(F)cccc1
• Canonical SMILES: CNCC(=O)N1CCc2c(CC1)c(NCc1ccccc1F)nc(n2)N
• InChI: InChI=1S/C18H23FN6O/c1-21-11-16(26)25-8-6-13-15(7-9-25)23-18(20)24-17(13)22-10-12-4-2-3-5-14(12)19/h2-5,21H,6-11H2,1H3,(H3,20,22,23,24)
• InChIKey: KDQWMXSDTVPQIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.71115
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2249916
• LogD (pH = 7.4): -0.6262541
• Log P: 0.869121
• 摩尔折射率: 101.14 cm^3
• 极化性: 36.827755 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5