N6-cyclopropyl-N4-methyl-N4-(oxan-2-ylmethyl)pyrimidine-2,4,6-triamine

• ChemBase编号: 400325
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(cc(nc1N)NC1CC1)N(CC1OCCCC1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CC1CCCCO1)C
• InChI: InChI=1S/C14H23N5O/c1-19(9-11-4-2-3-7-20-11)13-8-12(16-10-5-6-10)17-14(15)18-13/h8,10-11H,2-7,9H2,1H3,(H3,15,16,17,18)
• InChIKey: YOTJGUMSASOXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-(oxan-2-ylmethyl)pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-(oxan-2-ylmethyl)pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.052834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6080459
• LogD (pH = 7.4): 1.853814
• Log P: 1.9980547
• 摩尔折射率: 82.685 cm^3
• 极化性: 29.61334 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.49
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5