4-[3-(morpholin-4-ylmethyl)phenyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 632892
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(cc(nc1N)c1cc(CN2CCOCC2)ccc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)c1cccc(c1)CN1CCOCC1)N1CCCC1
• InChI: InChI=1S/C19H25N5O/c20-19-21-17(13-18(22-19)24-6-1-2-7-24)16-5-3-4-15(12-16)14-23-8-10-25-11-9-23/h3-5,12-13H,1-2,6-11,14H2,(H2,20,21,22)
• InChIKey: LCNMVYGILLVAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-ylmethyl)phenyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(morpholin-4-ylmethyl)phenyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[3-(morpholin-4-ylmethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.740227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0023717796
• LogD (pH = 7.4): 2.5124726
• Log P: 2.7638664
• 摩尔折射率: 102.0332 cm^3
• 极化性: 39.104206 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 1.65
• LOG S: -2.08
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4