2-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 658886
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H23N5O2/c1-12-9-16(24)22-18(21-12)20-8-7-19-17(25)15-10-13-5-3-4-6-14(13)11-23(15)2/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: JFJREBBEEOSHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.99057406
• LogD (pH = 7.4): 0.4178725
• Log P: 0.5838985
• 摩尔折射率: 97.2323 cm^3
• 极化性: 36.5364 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.1057415
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: 0.19
• LOG S: -3.16
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4