2,7-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 436640
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: c1(nc(cs1)CNc1c2c(nc(n1)C)CCN(CC2)C)c1nccnc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C18H21N7S/c1-12-22-15-4-8-25(2)7-3-14(15)17(23-12)21-9-13-11-26-18(24-13)16-10-19-5-6-20-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,22,23)
• InChIKey: SZFYDMVTGISGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.388754
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2094545
• LogD (pH = 7.4): 0.6332478
• Log P: 1.4915183
• 摩尔折射率: 113.5981 cm^3
• 极化性: 39.007687 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.75
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4