N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 395771
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(nc2c(c1NCc1cc(n[nH]1)C(C)(C)C)CCNCC2)NC1CC1
• Canonical SMILES: CC(c1n[nH]c(c1)CNc1nc(NC2CC2)nc2c1CCNCC2)(C)C
• InChI: InChI=1S/C19H29N7/c1-19(2,3)16-10-13(25-26-16)11-21-17-14-6-8-20-9-7-15(14)23-18(24-17)22-12-4-5-12/h10,12,20H,4-9,11H2,1-3H3,(H,25,26)(H2,21,22,23,24)
• InChIKey: BVCSQTSQJPRDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N~2~-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.410526
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0057259
• LogD (pH = 7.4): 0.3611654
• Log P: 2.5303867
• 摩尔折射率: 107.7868 cm^3
• 极化性: 39.14366 Å^3
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.87
• LOG S: -1.53
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 6