4-methyl-6-{4-[(morpholin-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 579029
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(N2CCC(NCC3OCCNC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCC1CNCCO1
• InChI: InChI=1S/C15H26N6O/c1-11-8-14(20-15(16)19-11)21-5-2-12(3-6-21)18-10-13-9-17-4-7-22-13/h8,12-13,17-18H,2-7,9-10H2,1H3,(H2,16,19,20)
• InChIKey: SEQHHSUEYRIULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(morpholin-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(morpholin-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(morpholin-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.6519275
• LogD (pH = 7.4): -3.393003
• Log P: -0.14591153
• 摩尔折射率: 88.3278 cm^3
• 极化性: 33.287647 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: 0.14
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4