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

• ChemBase编号: 338108
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H24N6O2S/c1-23(21,22)19-10-4-8-20(9-5-10)13-11-2-6-16-7-3-12(11)17-14(15)18-13/h10,16,19H,2-9H2,1H3,(H2,15,17,18)
• InChIKey: RYJYKSCKPMVWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(2-amino-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: 11.530098
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5857344
• LogD (pH = 7.4): -3.1277463
• Log P: -1.0714607
• 摩尔折射率: 91.2722 cm^3
• 极化性: 34.515495 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -0.97
• LOG S: -1.16
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 2