N-(cyclopropylmethyl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 476593
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(c(cnc(n1)NCC1CC1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCC2CC2)ncc1c1cncnc1
• InChI: InChI=1S/C19H19N5/c1-13-2-6-15(7-3-13)18-17(16-9-20-12-21-10-16)11-23-19(24-18)22-8-14-4-5-14/h2-3,6-7,9-12,14H,4-5,8H2,1H3,(H,22,23,24)
• InChIKey: OXRZTADDDVLZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-(cyclopropylmethyl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-(cyclopropylmethyl)-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.532337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.247209
• LogD (pH = 7.4): 3.2520273
• Log P: 3.252089
• 摩尔折射率: 96.41 cm^3
• 极化性: 38.27693 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.11
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5