N4-methyl-N4-[4-(morpholin-4-yl)butyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 699968
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(cc(nc1N)C(C)C)N(CCCCN1CCOCC1)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C16H29N5O/c1-13(2)14-12-15(19-16(17)18-14)20(3)6-4-5-7-21-8-10-22-11-9-21/h12-13H,4-11H2,1-3H3,(H2,17,18,19)
• InChIKey: KDCXSGQISSVTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[4-(morpholin-4-yl)butyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-methyl-N4-[4-(morpholin-4-yl)butyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-methyl-N~4~-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.97746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4190164
• LogD (pH = 7.4): 1.5032833
• Log P: 2.3544557
• 摩尔折射率: 92.5073 cm^3
• 极化性: 34.323402 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 2.2
• LOG S: -1.98
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7