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

• ChemBase编号: 627377
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCNc1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCNc1cccnc1)C
• InChI: InChI=1S/C18H24N6O/c1-13-22-17-6-11-24(14(2)25)10-5-16(17)18(23-13)21-9-8-20-15-4-3-7-19-12-15/h3-4,7,12,20H,5-6,8-11H2,1-2H3,(H,21,22,23)
• InChIKey: WVPBPKRMNVWLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({2-[(pyridin-3-yl)amino]ethyl}amino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[2-(pyridin-3-ylamino)ethyl]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-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.56557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20820107
• LogD (pH = 7.4): 0.46812963
• Log P: 0.48211962
• 摩尔折射率: 100.2806 cm^3
• 极化性: 36.49143 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 0.86
• LOG S: -2.42
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5