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

• ChemBase编号: 691796
• 分子式: C18H20F2N4
• 平均质量: 330.3750064
• 单一同位素质量: 330.1656031
• SMILES: n1c(nc2c(c1NCc1c(c(F)ccc1)F)CCNCC2)C1CC1
• Canonical SMILES: Fc1cccc(c1F)CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H20F2N4/c19-14-3-1-2-12(16(14)20)10-22-18-13-6-8-21-9-7-15(13)23-17(24-18)11-4-5-11/h1-3,11,21H,4-10H2,(H,22,23,24)
• InChIKey: UOSARFXZOUWPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.384388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.057728168
• LogD (pH = 7.4): 1.2560061
• Log P: 3.3784933
• 摩尔折射率: 91.0334 cm^3
• 极化性: 33.18282 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.59
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4