4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 612359
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNCC3)N)CC1
• Canonical SMILES: Nc1nc(N2CCS(=O)(=O)CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H19N5O2S/c13-12-15-10-2-4-14-3-1-9(10)11(16-12)17-5-7-20(18,19)8-6-17/h14H,1-8H2,(H2,13,15,16)
• InChIKey: KOZUXTQGXSTKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(1,1-dioxidothiomorpholin-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.51396
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5460715
• LogD (pH = 7.4): -2.8020995
• Log P: -0.8208243
• 摩尔折射率: 78.4474 cm^3
• 极化性: 29.69852 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.89
• LOG S: 0.53
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 1