N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 512126
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C21H30N6/c1-27(2)21(9-4-3-5-10-21)15-24-20-17-8-13-23-14-18(17)25-19(26-20)16-6-11-22-12-7-16/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,24,25,26)
• InChIKey: RKKCIPRFUITBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.6114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.525564
• LogD (pH = 7.4): -0.56497735
• Log P: 2.5648315
• 摩尔折射率: 121.4421 cm^3
• 极化性: 42.684006 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 1.3
• LOG S: -1.97
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5