3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1,1,1-trifluoropropan-2-ol

• ChemBase编号: 721751
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C16H23F3N4O/c17-16(18,19)13(24)9-21-15-11-5-7-20-8-6-12(11)22-14(23-15)10-3-1-2-4-10/h10,13,20,24H,1-9H2,(H,21,22,23)
• InChIKey: WTGBYKGRPYTSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1,1,1-trifluoropropan-2-ol
• IUPAC传统名: 3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1,1,1-trifluoropropan-2-ol
• 别名: 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol

理论计算性质

JChem

• Acid pKa: 11.058881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.806737
• LogD (pH = 7.4): 0.3921258
• Log P: 2.3474367
• 摩尔折射率: 86.6026 cm^3
• 极化性: 31.549793 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 2.68
• LOG S: -2.99
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4