N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 639570
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H21FN6/c1-12-24-17-7-9-21-8-6-16(17)19(25-12)22-10-14-11-23-26-18(14)13-2-4-15(20)5-3-13/h2-5,11,21H,6-10H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: WERWJDHGOAGETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-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}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 14.499727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5073643
• LogD (pH = 7.4): 0.737237
• Log P: 2.8675327
• 摩尔折射率: 101.8694 cm^3
• 极化性: 38.280502 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 1.89
• LOG S: -2.38
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4