2-methyl-6-(piperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 701941
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1nc(NCCN2CCc3c(C2)cccc3)cc(n1)C1CCCNC1
• InChI: InChI=1S/C21H29N5/c1-16-24-20(18-7-4-9-22-14-18)13-21(25-16)23-10-12-26-11-8-17-5-2-3-6-19(17)15-26/h2-3,5-6,13,18,22H,4,7-12,14-15H2,1H3,(H,23,24,25)
• InChIKey: XIRHIIOYMCUUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2957237
• LogD (pH = 7.4): -0.34734812
• Log P: 2.8592033
• 摩尔折射率: 108.6644 cm^3
• 极化性: 40.89997 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 3.04
• LOG S: -3.35
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5