4-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 432018
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNCC3)c2ncccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C17H21N5O2S/c23-25(24)11-9-22(10-12-25)17-13-4-7-18-8-5-14(13)20-16(21-17)15-3-1-2-6-19-15/h1-3,6,18H,4-5,7-12H2
• InChIKey: MLGNZDULRIUBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(pyridin-2-yl)-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)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2329538
• LogD (pH = 7.4): -0.8862999
• Log P: 0.9982445
• 摩尔折射率: 106.6832 cm^3
• 极化性: 37.888184 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: 0.25
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2