1-[7-(5-methylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 409322
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1sc(cc1)C)CC2)N1CC=CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C18H20N4OS/c1-13-4-5-16(24-13)18(23)22-10-6-14-15(7-11-22)19-12-20-17(14)21-8-2-3-9-21/h2-5,12H,6-11H2,1H3
• InChIKey: CVESNJUFGXHRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-methylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[7-(5-methylthiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(5-methyl-2-thienyl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.008529
• LogD (pH = 7.4): 3.0469947
• Log P: 3.0475085
• 摩尔折射率: 98.7314 cm^3
• 极化性: 35.57482 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2