1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 529259
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(ncnc1CCN(C(=O)Cc1cscc1)CC2)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1CCN(CC2)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C18H25N5OS/c1-22(2)9-6-19-18-15-3-7-23(8-4-16(15)20-13-21-18)17(24)11-14-5-10-25-12-14/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H,19,20,21)
• InChIKey: JVPDVLKYVQAEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(thiophen-3-yl)ethanone
• 别名: N,N-dimethyl-N'-[7-(3-thienylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.20904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8199097
• LogD (pH = 7.4): -0.07689752
• Log P: 1.2770617
• 摩尔折射率: 103.3771 cm^3
• 极化性: 38.34376 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6