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

• ChemBase编号: 371663
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)Oc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24FN5O/c20-15-3-1-2-4-17(15)26-13-7-11-25(12-8-13)18-14-5-9-22-10-6-16(14)23-19(21)24-18/h1-4,13,22H,5-12H2,(H2,21,23,24)
• InChIKey: DKFQIXVSVONFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.577665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3155078
• LogD (pH = 7.4): 0.14177795
• Log P: 2.313732
• 摩尔折射率: 101.0462 cm^3
• 极化性: 37.246338 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.49
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3