N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 393376
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N1CC(CNc2c3c(ncn2)CCNCC3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCC(C1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)20-8-2-3-12(10-20)9-17-15-13-4-6-16-7-5-14(13)18-11-19-15/h11-12,16H,2-10H2,1H3,(H,17,18,19)
• InChIKey: VGCYZRWJEZGPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8999665
• LogD (pH = 7.4): -2.799175
• Log P: -0.7154102
• 摩尔折射率: 92.0069 cm^3
• 极化性: 35.192192 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: 0.35
• LOG S: -2.28
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3