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

• ChemBase编号: 732411
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCC(O)COC
• Canonical SMILES: COCC(CNc1nc(C)nc2c1CCN(CC2)C(=O)C)O
• InChI: InChI=1S/C15H24N4O3/c1-10-17-14-5-7-19(11(2)20)6-4-13(14)15(18-10)16-8-12(21)9-22-3/h12,21H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: IUWXWIYMCRSXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxy-3-methoxypropyl)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-hydroxy-3-methoxypropyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 1-[(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-3-methoxypropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.091418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7886855
• LogD (pH = 7.4): -0.3940762
• Log P: -0.38575396
• 摩尔折射率: 85.1607 cm^3
• 极化性: 31.692503 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.85
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5