1-methyl-2-phenyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 613078
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(N2CC(N(CC2)C)c2ccccc2)c2c(ncn1)CNCC2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C18H23N5/c1-22-9-10-23(12-17(22)14-5-3-2-4-6-14)18-15-7-8-19-11-16(15)20-13-21-18/h2-6,13,17,19H,7-12H2,1H3
• InChIKey: RLEZHRPHVVTDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-(4-methyl-3-phenylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.263766
• LogD (pH = 7.4): 1.1099812
• Log P: 2.0633059
• 摩尔折射率: 93.8327 cm^3
• 极化性: 35.522102 Å^3
• 极化表面积: 44.29 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: 0.82
• LOG S: -1.15
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2