N-[(3,4-difluorophenyl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 545768
• 分子式: C20H19F2N5
• 平均质量: 367.3951664
• 单一同位素质量: 367.16085207
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C20H19F2N5/c21-15-5-4-13(11-16(15)22)12-25-19-14-6-9-23-10-7-17(14)26-20(27-19)18-3-1-2-8-24-18/h1-5,8,11,23H,6-7,9-10,12H2,(H,25,26,27)
• InChIKey: ZBJBBEANSVKGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3,4-difluorobenzyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.112576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3796848
• LogD (pH = 7.4): 1.5700455
• Log P: 3.6599817
• 摩尔折射率: 111.892 cm^3
• 极化性: 37.817646 Å^3
• 极化表面积: 62.73 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: 2.97
• LOG S: -3.41
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4