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

• ChemBase编号: 439858
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17-11-21-5-4-16(17)20(23-14)25-8-6-24(7-9-25)12-15-2-3-18-19(10-15)27-13-26-18/h2-3,10,21H,4-9,11-13H2,1H3
• InChIKey: RRIOJGFDNQGPCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3735036
• LogD (pH = 7.4): 1.6297233
• Log P: 2.3388064
• 摩尔折射率: 104.5538 cm^3
• 极化性: 39.743153 Å^3
• 极化表面积: 62.75 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.63
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 3