2-methyl-N-(oxolan-3-yl)-7-(thiophene-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 764252
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cscc1)CC2)NC1CCOC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1COCC1)C(=O)c1cscc1
• InChI: InChI=1S/C18H22N4O2S/c1-12-19-16-3-7-22(18(23)13-5-9-25-11-13)6-2-15(16)17(20-12)21-14-4-8-24-10-14/h5,9,11,14H,2-4,6-8,10H2,1H3,(H,19,20,21)
• InChIKey: OSDGECFNPXFHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxolan-3-yl)-7-(thiophene-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-(oxolan-3-yl)-7-(thiophene-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-(tetrahydrofuran-3-yl)-7-(3-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.81706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2852683
• LogD (pH = 7.4): 1.6649886
• Log P: 1.6728511
• 摩尔折射率: 99.5411 cm^3
• 极化性: 36.5384 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3