5-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidine-1-carbonyl)-4-methylpyrimidin-2-amine

• ChemBase编号: 364685
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCC1)c1c(nc(nc1)N)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)c1cnc(nc1C)N)C
• InChI: InChI=1S/C19H25N5O/c1-13-16(11-21-19(20)22-13)18(25)24-10-4-5-17(24)15-8-6-14(7-9-15)12-23(2)3/h6-9,11,17H,4-5,10,12H2,1-3H3,(H2,20,21,22)
• InChIKey: HMWZOJXKFYYOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidine-1-carbonyl)-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidine-1-carbonyl)-4-methylpyrimidin-2-amine
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)carbonyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6985495
• LogD (pH = 7.4): -0.06631987
• Log P: 1.4603926
• 摩尔折射率: 101.1985 cm^3
• 极化性: 37.552544 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.986232

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4