1-[2-methyl-4-({3-[(pyridin-3-yl)amino]propyl}amino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 741692
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCCNc1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCCNc1cccnc1)C
• InChI: InChI=1S/C19H26N6O/c1-14-23-18-7-12-25(15(2)26)11-6-17(18)19(24-14)22-10-4-9-21-16-5-3-8-20-13-16/h3,5,8,13,21H,4,6-7,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: TZINBASUUALQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({3-[(pyridin-3-yl)amino]propyl}amino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[3-(pyridin-3-ylamino)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: N-(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.959826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17490895
• LogD (pH = 7.4): 0.5399591
• Log P: 0.55517507
• 摩尔折射率: 105.146 cm^3
• 极化性: 38.33034 Å^3
• 极化表面积: 83.04 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: 1.27
• LOG S: -2.87
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6