N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 388138
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccc1)CC1N=NC2=C1CCC2
• InChI: InChI=1S/C21H24N6/c1-27(13-19-15-8-5-9-17(15)25-26-19)21-16-10-11-22-12-18(16)23-20(24-21)14-6-3-2-4-7-14/h2-4,6-7,19,22H,5,8-13H2,1H3
• InChIKey: BZEISTVDTDPCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-phenyl-N-(3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.881736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7212812
• LogD (pH = 7.4): 2.4766245
• Log P: 3.2730498
• 摩尔折射率: 119.1075 cm^3
• 极化性: 40.927032 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.69
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4