(3R)-1-[7-(5-fluoropyridine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 843280
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cc(F)cnc1)CC2)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1cncc(c1)F
• InChI: InChI=1S/C18H20FN5O2/c19-13-7-12(8-20-9-13)18(26)23-5-2-15-16(3-6-23)21-11-22-17(15)24-4-1-14(25)10-24/h7-9,11,14,25H,1-6,10H2/t14-/m1/s1
• InChIKey: BJKWFVFXHHNHSW-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[7-(5-fluoropyridine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[7-(5-fluoropyridine-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3R)-1-{7-[(5-fluoropyridin-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27334863
• LogD (pH = 7.4): 0.31563756
• Log P: 0.31620488
• 摩尔折射率: 95.354 cm^3
• 极化性: 34.851852 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.92
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2