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

• ChemBase编号: 830783
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H21FN6/c1-26(19-16-6-8-21-9-7-17(16)22-12-23-19)11-14-10-24-25-18(14)13-2-4-15(20)5-3-13/h2-5,10,12,21H,6-9,11H2,1H3,(H,24,25)
• InChIKey: MILHTYCJKCMQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30778894
• LogD (pH = 7.4): 0.7953228
• Log P: 2.8733935
• 摩尔折射率: 101.4798 cm^3
• 极化性: 38.356945 Å^3
• 极化表面积: 69.73 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: 2.0
• LOG S: -2.47
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4