N,N,4-trimethyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 368935
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-15-17(14-20-19(21-15)22(2)3)18(25)24-12-5-4-8-16(24)9-13-23-10-6-7-11-23/h14,16H,4-13H2,1-3H3
• InChIKey: RFXKEAFWPJFMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6869472
• LogD (pH = 7.4): -0.30096725
• Log P: 1.6604629
• 摩尔折射率: 102.7979 cm^3
• 极化性: 38.28824 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5