7-(5-fluoropyrimidin-2-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 660525
• 分子式: C17H20FN7
• 平均质量: 341.3860032
• 单一同位素质量: 341.1764219
• SMILES: c1(nc(nc2c1CCN(c1ncc(cn1)F)CC2)N)N1CC=CCC1
• Canonical SMILES: Fc1cnc(nc1)N1CCc2c(CC1)nc(nc2N1CCC=CC1)N
• InChI: InChI=1S/C17H20FN7/c18-12-10-20-17(21-11-12)25-8-4-13-14(5-9-25)22-16(19)23-15(13)24-6-2-1-3-7-24/h1-2,10-11H,3-9H2,(H2,19,22,23)
• InChIKey: YFOLRRJEXGQERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-fluoropyrimidin-2-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(3,6-dihydro-2H-pyridin-1-yl)-7-(5-fluoropyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-(5-fluoropyrimidin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.565235
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.77633953
• LogD (pH = 7.4): 2.0933647
• Log P: 2.3353167
• 摩尔折射率: 98.5701 cm^3
• 极化性: 34.19109 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.03
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 2