3-(2-amino-4-methyl-6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyrimidin-5-yl)propanoic acid

• ChemBase编号: 676260
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(CC1Cc2ccccc2CN1C)C)N
• InChI: InChI=1S/C20H27N5O2/c1-13-17(8-9-18(26)27)19(23-20(21)22-13)25(3)12-16-10-14-6-4-5-7-15(14)11-24(16)2/h4-7,16H,8-12H2,1-3H3,(H,26,27)(H2,21,22,23)
• InChIKey: UYQQRUPDGRBBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-methyl-6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-methyl-6-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}pyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-methyl-6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6611292
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6891443
• LogD (pH = 7.4): -0.2553059
• Log P: -0.05267231
• 摩尔折射率: 108.2224 cm^3
• 极化性: 39.974976 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.32
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6