N4-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-N6-(propan-2-yl)pyrimidine-4,6-diamine

• ChemBase编号: 838585
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(N2CCN(CCC2)C)c(CNc2ncnc(c2)NC(C)C)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNc1ncnc(c1)NC(C)C
• InChI: InChI=1S/C19H29N7/c1-15(2)24-18-12-17(22-14-23-18)21-13-16-6-4-7-20-19(16)26-9-5-8-25(3)10-11-26/h4,6-7,12,14-15H,5,8-11,13H2,1-3H3,(H2,21,22,23,24)
• InChIKey: YNDZFMLBTAEDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-N6-(propan-2-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-isopropyl-N6-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine
• 别名: N-isopropyl-N'-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 18.841162
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3354802
• LogD (pH = 7.4): 0.81811285
• Log P: 2.073971
• 摩尔折射率: 111.0176 cm^3
• 极化性: 39.85389 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.65
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6