N4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 725289
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H27N7/c1-12-9-13(2)25(24-12)11-18(5-6-18)10-21-16-14-3-7-20-8-4-15(14)22-17(19)23-16/h9,20H,3-8,10-11H2,1-2H3,(H3,19,21,22,23)
• InChIKey: BORLJWMVFGJHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600248
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6930351
• LogD (pH = 7.4): -1.168056
• Log P: 1.0119746
• 摩尔折射率: 113.1669 cm^3
• 极化性: 37.15036 Å^3
• 极化表面积: 93.68 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: 3
• Log P: 1.67
• LOG S: -2.11
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5