N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 746586
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nc(c2cnccc2)ccn1)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O/c1-23(13-16-11-14-5-2-3-7-18(14)24-16)19-21-10-8-17(22-19)15-6-4-9-20-12-15/h2-10,12,16H,11,13H2,1H3
• InChIKey: JADIAUXYAQOMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3705492
• LogD (pH = 7.4): 3.3953483
• Log P: 3.3956738
• 摩尔折射率: 93.2362 cm^3
• 极化性: 36.584316 Å^3
• 极化表面积: 51.14 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: 3.43
• LOG S: -4.63
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4