(2S)-2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 548798
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1CCNCC2)C1CCCC1)CO
• InChI: InChI=1S/C18H30N4OS/c1-24-11-8-14(12-23)20-18-15-6-9-19-10-7-16(15)21-17(22-18)13-4-2-3-5-13/h13-14,19,23H,2-12H2,1H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: BICAJLKVQUTDQL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104202
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7874073
• LogD (pH = 7.4): 0.41041103
• Log P: 2.532698
• 摩尔折射率: 102.9898 cm^3
• 极化性: 38.97 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -2.6
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 7