N,N,4-trimethyl-6-{4-[3-(morpholin-4-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 599617
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(nc(cc1N1CCC(N2CC(N3CCOCC3)C2)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H32N6O/c1-15-12-18(21-19(20-15)22(2)3)24-6-4-16(5-7-24)25-13-17(14-25)23-8-10-26-11-9-23/h12,16-17H,4-11,13-14H2,1-3H3
• InChIKey: FMCMUJBTHDTQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-{4-[3-(morpholin-4-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-{4-[3-(morpholin-4-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-[4-(3-morpholin-4-ylazetidin-1-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.887789
• LogD (pH = 7.4): 0.15814374
• Log P: 1.3856292
• 摩尔折射率: 106.6764 cm^3
• 极化性: 39.91947 Å^3
• 极化表面积: 47.97 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: 0
• Log P: 0.82
• LOG S: -1.52
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 4