N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 358075
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(nccc1NCc1c(N(CCc2ncccc2)C)nccc1)N
• Canonical SMILES: Nc1nccc(n1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H21N7/c1-25(12-8-15-6-2-3-9-20-15)17-14(5-4-10-21-17)13-23-16-7-11-22-18(19)24-16/h2-7,9-11H,8,12-13H2,1H3,(H3,19,22,23,24)
• InChIKey: XPOULOFQFQVAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.848166
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.30119422
• LogD (pH = 7.4): 1.6878934
• Log P: 2.0014186
• 摩尔折射率: 101.7067 cm^3
• 极化性: 36.629887 Å^3
• 极化表面积: 92.85 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.04
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 7