2-(dimethylamino)-7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 436040
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c(=O)c2c(n1)CCN(CC2)C/C=C/c1c(OC)cccc1)N(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)20-21-17-11-14-24(13-10-16(17)19(25)22-20)12-6-8-15-7-4-5-9-18(15)26-3/h4-9H,10-14H2,1-3H3,(H,21,22,25)/b8-6+
• InChIKey: BDCVGFGMXZSDEE-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.058767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75446767
• LogD (pH = 7.4): 1.0568569
• Log P: 1.4868778
• 摩尔折射率: 106.1927 cm^3
• 极化性: 39.518227 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: 2.13
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5