N-butyl-7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 754984
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCc2c(ncnc2CC1)NCCCC
• Canonical SMILES: CCCCNc1ncnc2c1CCN(CC2)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H27N5OS/c1-3-4-7-18-16-13-5-8-22(9-6-14(13)19-11-20-16)17(23)15-10-24-12-21(15)2/h11,15H,3-10,12H2,1-2H3,(H,18,19,20)/t15-/m0/s1
• InChIKey: LFALUBRIHOIVJW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-butyl-7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-butyl-7-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.66058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1268755
• LogD (pH = 7.4): 1.3341167
• Log P: 1.3371905
• 摩尔折射率: 100.879 cm^3
• 极化性: 37.959557 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.32
• LOG S: -3.73
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5