N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 525559
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: n1c(N2CCC(NCc3nc4c(c(n3)C)CCCC4)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H28N6S/c1-14-16-5-3-4-6-17(16)24-18(23-14)13-22-15-8-11-26(12-9-15)19-7-10-21-20(25-19)27-2/h7,10,15,22H,3-6,8-9,11-13H2,1-2H3
• InChIKey: GHWGLCOWZYIOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-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): 1.2102293
• LogD (pH = 7.4): 3.14509
• Log P: 3.5049875
• 摩尔折射率: 112.7632 cm^3
• 极化性: 42.487125 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.75
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5