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

• ChemBase编号: 619269
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(cn(nc1)c1ccc(cc1)F)C(Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)C(Nc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H21FN6/c1-13(14-10-24-26(11-14)16-4-2-15(20)3-5-16)25-19-17-6-8-21-9-7-18(17)22-12-23-19/h2-5,10-13,21H,6-9H2,1H3,(H,22,23,25)
• InChIKey: DRMOGZNIHZBRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.483252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77971554
• LogD (pH = 7.4): 0.32133487
• Log P: 2.4032617
• 摩尔折射率: 101.5739 cm^3
• 极化性: 37.68347 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: 1.96
• LOG S: -2.44
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4