N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 668279
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: c12c(ncnc1CCNCC2)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: Fc1ccccc1C(N1CCCC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C20H26FN5/c21-17-6-2-1-5-15(17)19(26-11-3-4-12-26)13-23-20-16-7-9-22-10-8-18(16)24-14-25-20/h1-2,5-6,14,19,22H,3-4,7-13H2,(H,23,24,25)
• InChIKey: CILKAICKQTXQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.357447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.252121
• LogD (pH = 7.4): -0.39387906
• Log P: 2.3850772
• 摩尔折射率: 104.0237 cm^3
• 极化性: 38.769966 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.61
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5