6-(morpholin-4-yl)-N4-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 407734
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(cc(nc1N)NCC1CCOCC1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCC2CCOCC2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C14H23N5O2/c15-14-17-12(16-10-11-1-5-20-6-2-11)9-13(18-14)19-3-7-21-8-4-19/h9,11H,1-8,10H2,(H3,15,16,17,18)
• InChIKey: KOIBZIXNASDCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.049406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.50167596
• LogD (pH = 7.4): 0.7343886
• Log P: 0.872619
• 摩尔折射率: 84.9861 cm^3
• 极化性: 30.332624 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: 1.3
• LOG S: -2.45
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4