N-[(5-fluoro-1H-indol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 407544
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H18FN5/c18-12-1-2-15-11(7-12)8-13(23-15)9-20-17-14-3-5-19-6-4-16(14)21-10-22-17/h1-2,7-8,10,19,23H,3-6,9H2,(H,20,21,22)
• InChIKey: GVGKUQOXLGDNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -1.93

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.728675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2636343
• LogD (pH = 7.4): -0.16273205
• Log P: 1.9196312
• 摩尔折射率: 89.7574 cm^3
• 极化性: 33.96402 Å^3
• 极化表面积: 65.63 Å^2