N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 690634
• 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[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H24N6/c1-27(13-16-11-18(26-25-16)14-7-8-14)21-17-9-10-22-12-19(17)23-20(24-21)15-5-3-2-4-6-15/h2-6,11,14,22H,7-10,12-13H2,1H3,(H,25,26)
• InChIKey: XFXMKNOLNDOCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.068524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1431628
• LogD (pH = 7.4): 2.8986595
• Log P: 3.6941562
• 摩尔折射率: 119.0318 cm^3
• 极化性: 40.997288 Å^3
• 极化表面积: 69.73 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: 2.65
• LOG S: -3.08
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5