7-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 464955
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cc(c(OC(C)C)cc1)CO)CC2)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)26-19-5-4-15(10-16(19)12-24)11-23-8-6-17-18(7-9-23)21-14(3)22-20(17)25/h4-5,10,13,24H,6-9,11-12H2,1-3H3,(H,21,22,25)
• InChIKey: ZJKGNHJTIODIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(hydroxymethyl)-4-isopropoxybenzyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.317417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0133574
• LogD (pH = 7.4): -0.27877674
• Log P: 0.6054947
• 摩尔折射率: 102.9893 cm^3
• 极化性: 39.159954 Å^3
• 极化表面积: 74.16 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: 1.02
• LOG S: -2.68
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5