2-(dimethylamino)-7-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 706359
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1c(OCC#C)cccc1)CC2)N(C)C
• Canonical SMILES: C#CCOc1ccccc1CN1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-13-26-18-8-6-5-7-15(18)14-24-11-9-16-17(10-12-24)21-20(23(2)3)22-19(16)25/h1,5-8H,9-14H2,2-3H3,(H,21,22,25)
• InChIKey: ACYDZUHRLPJSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[2-(prop-2-yn-1-yloxy)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.134833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5191458
• LogD (pH = 7.4): 0.25782815
• Log P: 1.0312076
• 摩尔折射率: 103.4543 cm^3
• 极化性: 38.58399 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6