1-{7-[(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile

• ChemBase编号: 351991
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(c2c(ncn1)CCN(Cc1n(ccn1)C)CC2)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1ncnc2c1CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C19H25N7/c1-24-10-6-21-18(24)13-25-8-4-16-17(5-9-25)22-14-23-19(16)26-7-2-3-15(11-20)12-26/h6,10,14-15H,2-5,7-9,12-13H2,1H3
• InChIKey: XPUCDIHZXZETJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{7-[(1-methylimidazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• 别名: 1-{7-[(1-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7638078
• LogD (pH = 7.4): 0.8941032
• Log P: 1.2418194
• 摩尔折射率: 102.4922 cm^3
• 极化性: 37.85399 Å^3
• 极化表面积: 73.87 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: 0
• Log P: 0.21
• LOG S: -2.51
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 3