4-[2-methyl-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 314876
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cscc1)CC2)N1CCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C18H24N4OS/c1-14-19-17-3-6-21(12-15-4-11-24-13-15)5-2-16(17)18(20-14)22-7-9-23-10-8-22/h4,11,13H,2-3,5-10,12H2,1H3
• InChIKey: ZDFSMZZDWAHVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[2-methyl-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 2-methyl-4-morpholin-4-yl-7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Log P: 2.8680112
• 摩尔折射率: 98.9112 cm^3
• 极化性: 36.86543 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.041380916
• LogD (pH = 7.4): 1.7902833

Provided by Chembridge

• Log P: 1.48
• LOG S: -1.97
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0