N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 632569
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1c(N2CCC(NCC3CN(CC3)CCOC)CC2)ccnc1SC
• Canonical SMILES: COCCN1CCC(C1)CNC1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C18H31N5OS/c1-24-12-11-22-8-4-15(14-22)13-20-16-5-9-23(10-6-16)17-3-7-19-18(21-17)25-2/h3,7,15-16,20H,4-6,8-14H2,1-2H3
• InChIKey: ITYUBJQHZZWTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[2-(methylthio)pyrimidin-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): -4.141415
• LogD (pH = 7.4): -1.8246806
• Log P: 1.7404176
• 摩尔折射率: 106.9385 cm^3
• 极化性: 40.81968 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.03
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 8