N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 324827
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-25-13-14(12-22-25)11-21-19-16-7-9-20-10-8-17(16)23-18(24-19)15-5-3-2-4-6-15/h2-6,12-13,20H,7-11H2,1H3,(H,21,23,24)
• InChIKey: QJVLAPWVMMFIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.182192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7428805
• LogD (pH = 7.4): 0.4410436
• Log P: 2.555421
• 摩尔折射率: 122.8915 cm^3
• 极化性: 37.963673 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.28
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4