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

• ChemBase编号: 711039
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H25N5O2S/c1-11-17-14-4-8-16-7-3-13(14)15(18-11)20-9-5-12(6-10-20)19-23(2,21)22/h12,16,19H,3-10H2,1-2H3
• InChIKey: QHNYXMWNKIGFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(2-methyl-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: 11.529546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.331791
• LogD (pH = 7.4): -2.095937
• Log P: -0.087542176
• 摩尔折射率: 91.2502 cm^3
• 极化性: 35.117268 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -1.94
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2