N,N,4-trimethyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 402673
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H27N5OS/c1-13-15(12-18-17(19-13)20(2)3)16(23)22-6-4-14(5-7-22)21-8-10-24-11-9-21/h12,14H,4-11H2,1-3H3
• InChIKey: FSDQBVRTCVHTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.281512
• LogD (pH = 7.4): -0.5437996
• Log P: 0.6538928
• 摩尔折射率: 101.3714 cm^3
• 极化性: 37.674416 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3