(2R)-2-cyclohexyl-2-hydroxy-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 500748
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCC=C)[C@@H](C1CCCCC1)O
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C19H28N4O2/c1-2-10-20-18-15-8-11-23(12-9-16(15)21-13-22-18)19(25)17(24)14-6-4-3-5-7-14/h2,13-14,17,24H,1,3-12H2,(H,20,21,22)/t17-/m1/s1
• InChIKey: JOAXQILOALOYJJ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: (1R)-2-[4-(allylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-1-cyclohexyl-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.929625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8300302
• LogD (pH = 7.4): 1.8831532
• Log P: 1.8838767
• 摩尔折射率: 99.8855 cm^3
• 极化性: 37.428337 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5