N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 575755
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c(N2CCC(NCC3c4c(CCO3)cccc4)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H26N4OS/c1-26-20-21-10-6-19(23-20)24-11-7-16(8-12-24)22-14-18-17-5-3-2-4-15(17)9-13-25-18/h2-6,10,16,18,22H,7-9,11-14H2,1H3
• InChIKey: VSSPGKCESVTPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.005624726
• LogD (pH = 7.4): 1.453214
• Log P: 3.4801514
• 摩尔折射率: 108.9616 cm^3
• 极化性: 41.438015 Å^3
• 极化表面积: 50.28 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: 3.09
• LOG S: -3.53
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5