2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 519616
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1CCNCC2)Cc1cscc1
• InChI: InChI=1S/C16H22N4S/c1-11(9-13-5-8-21-10-13)18-16-14-3-6-17-7-4-15(14)19-12(2)20-16/h5,8,10-11,17H,3-4,6-7,9H2,1-2H3,(H,18,19,20)
• InChIKey: HJKPUCAFGSVRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5853213
• LogD (pH = 7.4): 0.66099036
• Log P: 2.7916496
• 摩尔折射率: 89.481 cm^3
• 极化性: 33.130398 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.56
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4