N,N-dimethyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine-1-sulfonamide

• ChemBase编号: 824423
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: S(=O)(=O)(N1CCN(c2c3c(ncn2)CCNCC3)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C14H24N6O2S/c1-18(2)23(21,22)20-9-7-19(8-10-20)14-12-3-5-15-6-4-13(12)16-11-17-14/h11,15H,3-10H2,1-2H3
• InChIKey: HLPWHWVWXOAAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9515133
• LogD (pH = 7.4): -2.8484814
• Log P: -0.77069074
• 摩尔折射率: 90.6896 cm^3
• 极化性: 34.888027 Å^3
• 极化表面积: 81.67 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: 1
• Log P: -2.4
• LOG S: 0.07
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1