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

• ChemBase编号: 451099
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc(nc2c1CCNC2)C)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C16H22N6/c1-12-20-14-9-17-7-3-13(14)15(21-12)18-10-16(4-5-16)11-22-8-2-6-19-22/h2,6,8,17H,3-5,7,9-11H2,1H3,(H,18,20,21)
• InChIKey: DGAUJWCYNLRRHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.132407
• LogD (pH = 7.4): 0.605423
• Log P: 1.2091069
• 摩尔折射率: 98.7043 cm^3
• 极化性: 32.483562 Å^3
• 极化表面积: 67.66 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: 0.52
• LOG S: -0.81
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5