6-(morpholin-4-yl)-N4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 465201
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(cc(nc1N)NC1CCN(CC2OCCC2)CC1)N1CCOCC1
• Canonical SMILES: Nc1nc(NC2CCN(CC2)CC2CCCO2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C18H30N6O2/c19-18-21-16(12-17(22-18)24-7-10-25-11-8-24)20-14-3-5-23(6-4-14)13-15-2-1-9-26-15/h12,14-15H,1-11,13H2,(H3,19,20,21,22)
• InChIKey: MHXARBRUGUIVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.044926
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.4408128
• LogD (pH = 7.4): -0.5009002
• Log P: 0.8962273
• 摩尔折射率: 105.3984 cm^3
• 极化性: 38.480927 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.01
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5