4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 439711
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C19H21N5/c1-13-11-20-9-7-16(13)12-24(4)19-21-10-8-18(23-19)17-6-5-14(2)22-15(17)3/h5-11H,12H2,1-4H3
• InChIKey: PTIXMGKNVJWMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1710823
• LogD (pH = 7.4): 2.9181826
• Log P: 2.934931
• 摩尔折射率: 96.3841 cm^3
• 极化性: 37.43368 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 3.35
• LOG S: -3.09
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4