N-[(3-fluorophenyl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 837176
• 分子式: C20H19FN4
• 平均质量: 334.3900632
• 单一同位素质量: 334.15937485
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H19FN4/c21-16-8-4-5-14(11-16)12-23-20-17-9-10-22-13-18(17)24-19(25-20)15-6-2-1-3-7-15/h1-8,11,22H,9-10,12-13H2,(H,23,24,25)
• InChIKey: CDOPLRNCLBDQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(3-fluorobenzyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.040146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6131705
• LogD (pH = 7.4): 3.3686633
• Log P: 4.1688848
• 摩尔折射率: 109.5051 cm^3
• 极化性: 37.27526 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.74
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4