N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 386399
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(nc2c(c1NCC1Oc3c(OC1)cccc3)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCC2COc3c(O2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H21N5O2/c1-2-6-19-18(5-1)27-13-15(28-19)11-24-21-16-7-9-23-12-17(16)25-20(26-21)14-4-3-8-22-10-14/h1-6,8,10,15,23H,7,9,11-13H2,(H,24,25,26)
• InChIKey: CMYWNTOIQAFOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.806646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20456886
• LogD (pH = 7.4): 1.5589021
• Log P: 2.3520498
• 摩尔折射率: 117.2358 cm^3
• 极化性: 41.039604 Å^3
• 极化表面积: 81.19 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.96
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4