5-{[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 361403
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(ncc(CN(Cc2occc2)Cc2ncccc2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN(Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C18H21N5O/c1-22(2)18-20-10-15(11-21-18)12-23(14-17-7-5-9-24-17)13-16-6-3-4-8-19-16/h3-11H,12-14H2,1-2H3
• InChIKey: DHEDMUALOFSQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[(2-furylmethyl)(pyridin-2-ylmethyl)amino]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6923794
• LogD (pH = 7.4): 2.1408064
• Log P: 2.1509545
• 摩尔折射率: 94.5766 cm^3
• 极化性: 35.556385 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.12
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7