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

• ChemBase编号: 360028
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(cc(n1)c1cc(CN2CCOCC2)ccc1)N)N1CCCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc(c1)CN1CCOCC1)N1CCCC1
• InChI: InChI=1S/C19H25N5O/c20-18-13-17(21-19(22-18)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: ZEGUNNHLDBXBNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2501806
• LogD (pH = 7.4): 2.545336
• Log P: 2.7638664
• 摩尔折射率: 102.0332 cm^3
• 极化性: 39.10438 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: 2.18
• LOG S: -2.53
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4