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

• ChemBase编号: 712878
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)Cn2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6/c1-14-22-18-6-8-20-7-5-17(18)19(23-14)25-10-3-4-16(13-25)12-24-11-9-21-15(24)2/h9,11,16,20H,3-8,10,12-13H2,1-2H3
• InChIKey: QCEAVMDUPGUOFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.584016
• LogD (pH = 7.4): -0.4979154
• Log P: 1.8785943
• 摩尔折射率: 101.356 cm^3
• 极化性: 37.858143 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.99
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3