3-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 840216
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S1(=O)(=O)CC(CNc2nc(nc3c2CCNCC3)c2ccncc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c24-26(25)10-5-13(12-26)11-21-18-15-3-8-20-9-4-16(15)22-17(23-18)14-1-6-19-7-2-14/h1-2,6-7,13,20H,3-5,8-12H2,(H,21,22,23)
• InChIKey: VQUBKTOJUQHVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0295093
• LogD (pH = 7.4): -1.6981083
• Log P: 0.22552413
• 摩尔折射率: 113.1668 cm^3
• 极化性: 39.719437 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -0.41
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4