N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 658409
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1N)CNCC2)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Nc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H21N5O2/c18-17-21-13-9-19-7-6-12(13)16(22-17)20-8-5-11-10-23-14-3-1-2-4-15(14)24-11/h1-4,11,19H,5-10H2,(H3,18,20,21,22)
• InChIKey: IZPXOISXENXNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.344746
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.26478
• LogD (pH = 7.4): 0.4635416
• Log P: 1.0811206
• 摩尔折射率: 93.4934 cm^3
• 极化性: 34.652218 Å^3
• 极化表面积: 94.32 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: 5
• 质子供体: 4
• Log P: 0.68
• LOG S: -1.16
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4