N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 705273
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(cc(nc1N)NCC1c2c(CCO1)cccc2)N1CCOCC1
• Canonical SMILES: Nc1nc(NCC2OCCc3c2cccc3)cc(n1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c19-18-21-16(11-17(22-18)23-6-9-24-10-7-23)20-12-15-14-4-2-1-3-13(14)5-8-25-15/h1-4,11,15H,5-10,12H2,(H3,19,20,21,22)
• InChIKey: MYTYPEDYORRWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(3,4-dihydro-1H-isochromen-1-ylmethyl)-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.042656
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.87208307
• LogD (pH = 7.4): 2.0964456
• Log P: 2.2279854
• 摩尔折射率: 100.3285 cm^3
• 极化性: 36.131897 Å^3
• 极化表面积: 85.53 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4