N-(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 525968
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H27N5O2S/c1-3-15-18-14-5-9-17-8-4-13(14)16(19-15)21-10-6-12(7-11-21)20-24(2,22)23/h12,17,20H,3-11H2,1-2H3
• InChIKey: ZLIWPLOMBJBURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.529515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6588695
• LogD (pH = 7.4): -1.443891
• Log P: 0.5615255
• 摩尔折射率: 95.8771 cm^3
• 极化性: 36.950886 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -1.85
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3