1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 495464
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1c(nc(cc1N1CCC(NCC2(COC2)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCC1(C)COC1
• InChI: InChI=1S/C19H31N5O/c1-15-11-17(22-18(21-15)24-7-3-4-8-24)23-9-5-16(6-10-23)20-12-19(2)13-25-14-19/h11,16,20H,3-10,12-14H2,1-2H3
• InChIKey: SSQQVEIQLBPPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine
• 别名: N-[(3-methyloxetan-3-yl)methyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0210443
• LogD (pH = 7.4): -1.2147044
• Log P: 1.9424578
• 摩尔折射率: 102.3095 cm^3
• 极化性: 38.391464 Å^3
• 极化表面积: 53.52 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: 2.26
• LOG S: -2.64
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5