1-methanesulfonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine

• ChemBase编号: 589598
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: S(=O)(=O)(N1CCC(Nc2c3c(ncn2)CCNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H23N5O2S/c1-22(20,21)19-8-4-11(5-9-19)18-14-12-2-6-15-7-3-13(12)16-10-17-14/h10-11,15H,2-9H2,1H3,(H,16,17,18)
• InChIKey: NGJUFTLBYIOEJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.718302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.401421
• LogD (pH = 7.4): -3.3005261
• Log P: -1.2175677
• 摩尔折射率: 87.2877 cm^3
• 极化性: 33.35899 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: 0.01
• LOG S: -1.88
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2