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

• ChemBase编号: 732766
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C17H21N5O3/c1-23-13-7-15-14(24-4-5-25-15)6-10(13)8-20-16-11-2-3-19-9-12(11)21-17(18)22-16/h6-7,19H,2-5,8-9H2,1H3,(H3,18,20,21,22)
• InChIKey: JJWCLGHVROGVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.332827
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.6173033
• LogD (pH = 7.4): 0.11050411
• Log P: 0.72647476
• 摩尔折射率: 95.9446 cm^3
• 极化性: 35.346077 Å^3
• 极化表面积: 103.55 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: 3
• Log P: 0.89
• LOG S: -1.46
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 4