4-{7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}thiomorpholine

• ChemBase编号: 511877
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c2c(ncn1)CCN(Cc1nc(oc1)C)CC2)N1CCSCC1
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C17H23N5OS/c1-13-20-14(11-23-13)10-21-4-2-15-16(3-5-21)18-12-19-17(15)22-6-8-24-9-7-22/h11-12H,2-10H2,1H3
• InChIKey: BHGOGQQDAMNSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}thiomorpholine
• IUPAC传统名: 4-{7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}thiomorpholine
• 别名: 7-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• LogD (pH = 5.5): -0.3086438
• LogD (pH = 7.4): 1.1138344
• Log P: 1.2840667
• 摩尔折射率: 98.0945 cm^3
• 极化性: 36.570255 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 0.13
• LOG S: -0.82
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0