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

• ChemBase编号: 740128
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12c(ncnc1CCN(CC2)CC1CCCCC1)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ncnc2c1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-25-13-17(12-24-25)11-21-20-18-7-9-26(10-8-19(18)22-15-23-20)14-16-5-3-2-4-6-16/h12-13,15-16H,2-11,14H2,1H3,(H,21,22,23)
• InChIKey: SFWPEIVDOOXCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(cyclohexylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclohexylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.166925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6967514
• LogD (pH = 7.4): 0.6267779
• Log P: 2.6833575
• 摩尔折射率: 118.5201 cm^3
• 极化性: 39.844856 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.39
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5